2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide

C17H13ClN2OS — CID 55731147

IUPAC2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc3nc(Cl)ccc3c2)c1
InChIInChI=1S/C17H13ClN2OS/c1-22-14-4-2-3-13(10-14)19-17(21)12-5-7-15-11(9-12)6-8-16(18)20-15/h2-10H,1H3,(H,19,21)
InChIKeyRAGFBKKWVGWOCI-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.86
Rot. Bonds3

About 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide

2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide (PubChem CID 55731147) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide
PubChem CID55731147
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc3nc(Cl)ccc3c2)c1
InChIInChI=1S/C17H13ClN2OS/c1-22-14-4-2-3-13(10-14)19-17(21)12-5-7-15-11(9-12)6-8-16(18)20-15/h2-10H,1H3,(H,19,21)
InChIKeyRAGFBKKWVGWOCI-UHFFFAOYSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
2-chloro-N-(3-chloro-4-fluorophenyl)quinoline-6-carboxamide
CID 55731814
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
6-chloro-N-(3-methylsulfanylphenyl)pyridazine-3-carboxamide
CID 54927218
3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797
3-hydroxy-4-iodo-N-(3-methylsulfanylphenyl)benzamide
CID 104627461
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
3-bromo-5-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 107951382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide (CID 55731147) is 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide is CSc1cccc(NC(=O)c2ccc3nc(Cl)ccc3c2)c1.
What is the InChIKey of 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide?
The InChIKey is RAGFBKKWVGWOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-22-14-4-2-3-13(10-14)19-17(21)12-5-7-15-11(9-12)6-8-16(18)20-15/h2-10H,1H3,(H,19,21).
What are the key properties of 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide?
2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide has a molecular weight of 328.82 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide is sourced from PubChem (CID 55731147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).