3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid

C16H10ClNO3S — CID 90645721

IUPAC3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Cl)cc2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C16H10ClNO3S/c17-9-5-7-10(8-6-9)22-14-13(16(20)21)11-3-1-2-4-12(11)18-15(14)19/h1-8H,(H,18,19)(H,20,21)
InChIKeyCLASNDUGDDUNQY-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.03
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid

3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (PubChem CID 90645721) has the molecular formula C16H10ClNO3S and a molecular weight of 331.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
PubChem CID90645721
Molecular FormulaC16H10ClNO3S
Molecular Weight331.78 g/mol
Exact Mass331.01
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Cl)cc2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C16H10ClNO3S/c17-9-5-7-10(8-6-9)22-14-13(16(20)21)11-3-1-2-4-12(11)18-15(14)19/h1-8H,(H,18,19)(H,20,21)
InChIKeyCLASNDUGDDUNQY-UHFFFAOYSA-N
XLogP4.03
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid (CID 90645721) is 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is O=C(O)c1c(Sc2ccc(Cl)cc2)c(=O)[nH]c2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
The InChIKey is CLASNDUGDDUNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3S/c17-9-5-7-10(8-6-9)22-14-13(16(20)21)11-3-1-2-4-12(11)18-15(14)19/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid?
3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid has a molecular weight of 331.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 90645721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).