3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid

C16H12N2O5S — CID 176980575

IUPAC3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
SMILESCOC(=O)CSc1[nH]c(=O)cc(-c2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C16H12N2O5S/c1-23-14(20)8-24-15-12(7-17)11(6-13(19)18-15)9-3-2-4-10(5-9)16(21)22/h2-6H,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyLYUIJSKULLRDDO-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid

3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid (PubChem CID 176980575) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
PubChem CID176980575
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
SMILESCOC(=O)CSc1[nH]c(=O)cc(-c2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C16H12N2O5S/c1-23-14(20)8-24-15-12(7-17)11(6-13(19)18-15)9-3-2-4-10(5-9)16(21)22/h2-6H,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyLYUIJSKULLRDDO-UHFFFAOYSA-N
XLogP1.88
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
CID 10737300
methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
CID 176980335
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
CID 158563189
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
2-hydroxy-4-(3-methoxyphenyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 116862214
methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate
CID 10429108
3-(5-cyano-1H-pyrazol-4-yl)benzoic acid
CID 56704825

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid (CID 176980575) is 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid is COC(=O)CSc1[nH]c(=O)cc(-c2cccc(C(=O)O)c2)c1C#N.
What is the InChIKey of 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid?
The InChIKey is LYUIJSKULLRDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-23-14(20)8-24-15-12(7-17)11(6-13(19)18-15)9-3-2-4-10(5-9)16(21)22/h2-6H,8H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid?
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid has a molecular weight of 344.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid is sourced from PubChem (CID 176980575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).