N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide

C17H13ClN2O2S — CID 141109811

IUPACN-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1c[nH]c2c(CS)cccc2c1=O
InChIInChI=1S/C17H13ClN2O2S/c18-11-4-2-5-12(7-11)20-17(22)14-8-19-15-10(9-23)3-1-6-13(15)16(14)21/h1-8,23H,9H2,(H,19,21)(H,20,22)
InChIKeyUJVFRAXCUAKAMC-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.86
Rot. Bonds3

About N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide

N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide (PubChem CID 141109811) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide
PubChem CID141109811
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC NameN-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1c[nH]c2c(CS)cccc2c1=O
InChIInChI=1S/C17H13ClN2O2S/c18-11-4-2-5-12(7-11)20-17(22)14-8-19-15-10(9-23)3-1-6-13(15)16(14)21/h1-8,23H,9H2,(H,19,21)(H,20,22)
InChIKeyUJVFRAXCUAKAMC-UHFFFAOYSA-N
XLogP3.86
TPSA61.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide (CID 141109811) is N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide is O=C(Nc1cccc(Cl)c1)c1c[nH]c2c(CS)cccc2c1=O.
What is the InChIKey of N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide?
The InChIKey is UJVFRAXCUAKAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-11-4-2-5-12(7-11)20-17(22)14-8-19-15-10(9-23)3-1-6-13(15)16(14)21/h1-8,23H,9H2,(H,19,21)(H,20,22).
What are the key properties of N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide?
N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide has a molecular weight of 344.82 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 141109811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).