2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H13ClN2O4S — CID 1174564

IUPAC2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C15H13ClN2O4S/c1-22-12-5-4-9(16)7-11(12)18-13(19)8-23-14-10(15(20)21)3-2-6-17-14/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQWJONHQDNFPXLM-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 1174564) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID1174564
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C15H13ClN2O4S/c1-22-12-5-4-9(16)7-11(12)18-13(19)8-23-14-10(15(20)21)3-2-6-17-14/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQWJONHQDNFPXLM-UHFFFAOYSA-N
XLogP3.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 1174564) is 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is COc1ccc(Cl)cc1NC(=O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QWJONHQDNFPXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-22-12-5-4-9(16)7-11(12)18-13(19)8-23-14-10(15(20)21)3-2-6-17-14/h2-7H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 1174564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).