3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

C20H14N2O3S — CID 135188024

IUPAC3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H14N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-10H,12H2,(H,22,23)(H,24,25)
InChIKeyJCNUFAYNPHTTII-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.90
Rot. Bonds5

About 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135188024) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135188024
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H14N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-10H,12H2,(H,22,23)(H,24,25)
InChIKeyJCNUFAYNPHTTII-UHFFFAOYSA-N
XLogP3.90
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
CID 158563189
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
CID 176980371
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
CID 42763696
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 135188024) is 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(-c2ccccc2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JCNUFAYNPHTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-10H,12H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135188024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).