2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H10ClNO3S — CID 746135

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO3S/c15-10-5-3-9(4-6-10)12(17)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H,18,19)
InChIKeyOYRSUNANXRLGEF-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 746135) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID746135
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO3S/c15-10-5-3-9(4-6-10)12(17)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H,18,19)
InChIKeyOYRSUNANXRLGEF-UHFFFAOYSA-N
XLogP3.41
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 148881498
2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 19606018
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63654258
1-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
CID 2826033
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 746135) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is OYRSUNANXRLGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-10-5-3-9(4-6-10)12(17)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 307.76 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 746135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).