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ZINC01937524,,, :Molecular Weight387.4925 [g/mol]Molecular FormulaC2

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摘 要:ZINC01937524,,, :Molecular Weight387.4925 [g/mol]Molecular FormulaC21H25NO4SXLogP4.2H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass387.150429MonoIsotopic Mass387.150429Topological Polar Surface Area64.6Heavy Atom Count27
[Synonyms]
ZINC01937524


Properties Computed from Structure:Molecular Weight387.4925 [g/mol]Molecular FormulaC21H25NO4SXLogP4.2H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass387.150429MonoIsotopic Mass387.150429Topological Polar Surface Area64.6Heavy Atom Count27Formal Charge0Complexity528Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: methyl
(6R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CCC1=CC(=CC=C1)OCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC
Isomeric SMILES: CCC1=CC(=CC=C1)OCC(=O)NC2=C(C3=C(S2)C[C@@H](CC3)C)C(=O)OC
InChI: InChI=1/C21H25NO4S/c1-4-14-6-5-7-15(11-14)26-12-18(23)22-20-19(21(24)25-
3)16-9-8-13(2)10-17(16)27-20/h5-7,11,13H,4,8-10,12H2,1-3H3,(H,22,
23)/t13-/m1/s1/f/h22H


Compound Info:CID: 1663893  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 3127 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30020834 - External ID: 1326454
   ZINC ( 1 )
SID: 2051687 - External ID: ZINC01937524

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2051687 - External ID: ZINC01937524

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1663893Molecular Weight387.4925 [g/mol]Molecular FormulaC21H25NO4SXLogP4.2H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC01937524,,,   :Molecular Weight387.4925 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight387.4925 [g/mol]
Molecular FormulaC21H25NO4S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass387.150429
MonoIsotopic Mass387.150429
Topological Polar Surface Area64.6
Heavy Atom Count27
Formal Charge0
Complexity528
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
(6R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CCC1=CC(=CC=C1)OCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC
Isomeric SMILES: CCC1=CC(=CC=C1)OCC(=O)NC2=C(C3=C(S2)C[C@@H](CC3)C)C(=O)OC
InChI: InChI=1/C21H25NO4S/c1-4-14-6-5-7-15(11-14)26-12-18(23)22-20-19(21(24)25-
3)16-9-8-13(2)10-17(16)27-20/h5-7,11,13H,4,8-10,12H2,1-3H3,(H,22,
23)/t13-/m1/s1/f/h22H

 
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