6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H13ClN2O4S — CID 23605664

IUPAC6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXMYZLTXLDRMRAM-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.17
Rot. Bonds6

About 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 23605664) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID23605664
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXMYZLTXLDRMRAM-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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 23605664) is 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is XMYZLTXLDRMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
6-[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 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 23605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).