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BAS 01248060,,, :Molecular Weight580.65352 [g/mol]Molecular FormulaC

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摘 要:BAS 01248060,,, :Molecular Weight580.65352 [g/mol]Molecular FormulaC32H28N4O5SXLogP6.6H-Bond Donor0H-Bond Acceptor7Rotatable Bond Count10Exact Mass580.178041MonoIsotopic Mass580.178041Topological Polar Surface Area126Heavy Atom Count42Formal Charge
[Synonyms]
BAS 01248060


Properties Computed from Structure:Molecular Weight580.65352 [g/mol]Molecular FormulaC32H28N4O5SXLogP6.6H-Bond Donor0H-Bond Acceptor7Rotatable Bond Count10Exact Mass580.178041MonoIsotopic Mass580.178041Topological Polar Surface Area126Heavy Atom Count42Formal Charge0Complexity968Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl
2-[[2-[3-cyano-6-(4-methylphenyl)-4-phenylpyridin-2-yl]sulfanylacetyl]-
(4-methyl-3-nitrophenyl)amino]acetate
Canonical SMILES: CCOC(=O)CN(C1=CC(=C(C=C1)C)[N+](=O)[O-])C(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=
C3)C)C4=CC=CC=C4)C#N
InChI: InChI=1/C32H28N4O5S/c1-4-41-31(38)19-35(25-15-12-22(3)29(16-25)36(39)40)
30(37)20-42-32-27(18-33)26(23-8-6-5-7-9-23)17-28(34-32)24-13-10-21(2)11-
14-24/h5-17H,4,19-20H2,1-3H3


Compound Info:CID: 3128552  Create Date: 2005-08-09

Similar Compounds: 3 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4003173 - External ID: BAS 01248060
   ChemSpider ( 1 )
SID: 40909737 - External ID: 2381872

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5797695 - External ID: 5098746

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3128552Molecular Weight580.65352 [g/mol]Molecular FormulaC32H28N4O5SXLogP6.6H-Bond Donor0H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
BAS 01248060,,,   :Molecular Weight580.65352 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight580.65352 [g/mol]
Molecular FormulaC32H28N4O5S
XLogP6.6
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count10
Exact Mass580.178041
MonoIsotopic Mass580.178041
Topological Polar Surface Area126
Heavy Atom Count42
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[[2-[3-cyano-6-(4-methylphenyl)-4-phenylpyridin-2-yl]sulfanylacetyl]-
(4-methyl-3-nitrophenyl)amino]acetate
Canonical SMILES: CCOC(=O)CN(C1=CC(=C(C=C1)C)[N+](=O)[O-])C(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=
C3)C)C4=CC=CC=C4)C#N
InChI: InChI=1/C32H28N4O5S/c1-4-41-31(38)19-35(25-15-12-22(3)29(16-25)36(39)40)
30(37)20-42-32-27(18-33)26(23-8-6-5-7-9-23)17-28(34-32)24-13-10-21(2)11-
14-24/h5-17H,4,19-20H2,1-3H3

 
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