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STOCK5S-09543,,, :Molecular Weight492.61306 [g/mol]Molecular Formula

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摘 要:STOCK5S-09543,,, :Molecular Weight492.61306 [g/mol]Molecular FormulaC25H24N4O3S2XLogP1.5H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count5Exact Mass492.128982MonoIsotopic Mass492.128982Topological Polar Surface Area65.5Heavy Atom Count34Formal Char
[Synonyms]
STOCK5S-09543


Properties Computed from Structure:Molecular Weight492.61306 [g/mol]Molecular FormulaC25H24N4O3S2XLogP1.5H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count5Exact Mass492.128982MonoIsotopic Mass492.128982Topological Polar Surface Area65.5Heavy Atom Count34Formal Charge0Complexity1070Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-(3,
4-dihydro-1H-isoquinolin-2-yl)-3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-
sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methylpyrido[2,
1-b]pyrimidin-4-one
Canonical SMILES: CC1=CC=CN2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCOC)N4CCC5=CC=CC=C5C4
Isomeric SMILES: CC1=CC=CN2C1=NC(=C(C2=O)\C=C/3\C(=O)N(C(=S)S3)CCOC)N4CCC5=CC=CC=C5C4
InChI: InChI=1/C25H24N4O3S2/c1-16-6-5-10-28-21(16)26-22(27-11-9-17-7-3-4-8-18
(17)15-27)19(23(28)30)14-20-24(31)29(12-13-32-2)25(33)34-20/h3-8,10,14H,
9,11-13,15H2,1-2H3/b20-14-


Compound Info:CID: 1996856  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 230 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9889204 - External ID: 1996856

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28426722 - External ID: STOCK5S-09543
   ChemSpider ( 1 )
SID: 33537300 - External ID: 1515954

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1996856Molecular Weight492.61306 [g/mol]Molecular FormulaC25H24N4O3S2XLogP1.5H-Bond Donor0H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
STOCK5S-09543,,,   :Molecular Weight492.61306 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight492.61306 [g/mol]
Molecular FormulaC25H24N4O3S2
XLogP1.5
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass492.128982
MonoIsotopic Mass492.128982
Topological Polar Surface Area65.5
Heavy Atom Count34
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-(3,
4-dihydro-1H-isoquinolin-2-yl)-3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-
sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methylpyrido[2,
1-b]pyrimidin-4-one
Canonical SMILES: CC1=CC=CN2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCOC)N4CCC5=CC=CC=C5C4
Isomeric SMILES: CC1=CC=CN2C1=NC(=C(C2=O)\C=C/3\C(=O)N(C(=S)S3)CCOC)N4CCC5=CC=CC=C5C4
InChI: InChI=1/C25H24N4O3S2/c1-16-6-5-10-28-21(16)26-22(27-11-9-17-7-3-4-8-18
(17)15-27)19(23(28)30)14-20-24(31)29(12-13-32-2)25(33)34-20/h3-8,10,14H,
9,11-13,15H2,1-2H3/b20-14-

 
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