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

C16H14N2O4S — CID 158563189

IUPAC3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C)c1C#N
InChIInChI=1S/C16H14N2O4S/c1-9-5-14(19)18-15(12(9)7-17)23-8-11-6-10(16(20)21)3-4-13(11)22-2/h3-6H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHRDKIGOIZNZUKO-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.55
Rot. Bonds5

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

3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid (PubChem CID 158563189) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
PubChem CID158563189
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C)c1C#N
InChIInChI=1S/C16H14N2O4S/c1-9-5-14(19)18-15(12(9)7-17)23-8-11-6-10(16(20)21)3-4-13(11)22-2/h3-6H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHRDKIGOIZNZUKO-UHFFFAOYSA-N
XLogP2.55
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 82507869
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 2726104
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 8012127
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
CID 159731961
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid (CID 158563189) is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C)c1C#N.
What is the InChIKey of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid?
The InChIKey is HRDKIGOIZNZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-9-5-14(19)18-15(12(9)7-17)23-8-11-6-10(16(20)21)3-4-13(11)22-2/h3-6H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid?
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid is sourced from PubChem (CID 158563189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).