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

C15H12N2O3S — CID 135187879

IUPAC3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H12N2O3S/c1-9-5-13(18)17-14(12(9)7-16)21-8-10-3-2-4-11(6-10)15(19)20/h2-6H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyWRMYZIXVNUPEQL-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.55
Rot. Bonds4

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

3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135187879) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135187879
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H12N2O3S/c1-9-5-13(18)17-14(12(9)7-16)21-8-10-3-2-4-11(6-10)15(19)20/h2-6H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyWRMYZIXVNUPEQL-UHFFFAOYSA-N
XLogP2.55
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 135187879) is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2)c1C#N.
What is the InChIKey of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is WRMYZIXVNUPEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-5-13(18)17-14(12(9)7-16)21-8-10-3-2-4-11(6-10)15(19)20/h2-6H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135187879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).