N-benzyl-8-sulfanylquinoline-3-carboxamide

C17H14N2OS — CID 71042979

IUPACN-benzyl-8-sulfanylquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2c(S)cccc2c1
InChIInChI=1S/C17H14N2OS/c20-17(19-10-12-5-2-1-3-6-12)14-9-13-7-4-8-15(21)16(13)18-11-14/h1-9,11,21H,10H2,(H,19,20)
InChIKeyZMAZKEPGGBKVCQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.45
Rot. Bonds3

About N-benzyl-8-sulfanylquinoline-3-carboxamide

N-benzyl-8-sulfanylquinoline-3-carboxamide (PubChem CID 71042979) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-benzyl-8-sulfanylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-sulfanylquinoline-3-carboxamide
PubChem CID71042979
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-benzyl-8-sulfanylquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2c(S)cccc2c1
InChIInChI=1S/C17H14N2OS/c20-17(19-10-12-5-2-1-3-6-12)14-9-13-7-4-8-15(21)16(13)18-11-14/h1-9,11,21H,10H2,(H,19,20)
InChIKeyZMAZKEPGGBKVCQ-UHFFFAOYSA-N
XLogP3.45
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(8-sulfanylquinolin-3-yl)methyl]benzamide
CID 159965850
8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide
CID 126609807
2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide
CID 134812711
N-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxamide
CID 141351888
6-amino-N-benzyl-5-chloropyridine-3-carboxamide
CID 62153073
N-benzylquinazoline-6-carboxamide
CID 141061658
N-benzyl-2-(3-bromoanilino)pyrimidine-5-carboxamide
CID 109255341
benzyl 2-[[2-[[8-[[3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carbonyl]amino]acetyl]amino]acetate
CID 74763382
N-[(4-pyridin-3-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide
CID 66633812
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
8-methoxy-N-(2-methylpropyl)quinoline-3-carboxamide
CID 110489872
8-fluoro-N-(2-methyl-1-oxo-3-phenylpropan-2-yl)quinoline-3-carboxamide
CID 130421211

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-sulfanylquinoline-3-carboxamide?
The IUPAC name of N-benzyl-8-sulfanylquinoline-3-carboxamide (CID 71042979) is N-benzyl-8-sulfanylquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-8-sulfanylquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-8-sulfanylquinoline-3-carboxamide is O=C(NCc1ccccc1)c1cnc2c(S)cccc2c1.
What is the InChIKey of N-benzyl-8-sulfanylquinoline-3-carboxamide?
The InChIKey is ZMAZKEPGGBKVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-17(19-10-12-5-2-1-3-6-12)14-9-13-7-4-8-15(21)16(13)18-11-14/h1-9,11,21H,10H2,(H,19,20).
What are the key properties of N-benzyl-8-sulfanylquinoline-3-carboxamide?
N-benzyl-8-sulfanylquinoline-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-sulfanylquinoline-3-carboxamide is sourced from PubChem (CID 71042979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).