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

C15H11ClN2O3S — CID 158434850

IUPAC4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cc(C(=O)O)ccc2Cl)c1C#N
InChIInChI=1S/C15H11ClN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-10-5-9(15(20)21)2-3-12(10)16/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyXQAUZMBCQLKJFO-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.20
Rot. Bonds4

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

4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 158434850) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID158434850
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cc(C(=O)O)ccc2Cl)c1C#N
InChIInChI=1S/C15H11ClN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-10-5-9(15(20)21)2-3-12(10)16/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyXQAUZMBCQLKJFO-UHFFFAOYSA-N
XLogP3.20
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 158434850) is 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(=O)[nH]c(SCc2cc(C(=O)O)ccc2Cl)c1C#N.
What is the InChIKey of 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XQAUZMBCQLKJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-10-5-9(15(20)21)2-3-12(10)16/h2-5H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 334.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 158434850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).