N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide

C20H19ClN2OS — CID 4053177

IUPACN-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C20H19ClN2OS/c1-2-3-11-22-20(24)17-13-19(23-18-10-5-4-9-16(17)18)25-15-8-6-7-14(21)12-15/h4-10,12-13H,2-3,11H2,1H3,(H,22,24)
InChIKeyDZRIQOSZZSKKNG-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.57
Rot. Bonds6

About N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide

N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide (PubChem CID 4053177) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
PubChem CID4053177
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC NameN-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C20H19ClN2OS/c1-2-3-11-22-20(24)17-13-19(23-18-10-5-4-9-16(17)18)25-15-8-6-7-14(21)12-15/h4-10,12-13H,2-3,11H2,1H3,(H,22,24)
InChIKeyDZRIQOSZZSKKNG-UHFFFAOYSA-N
XLogP5.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
CID 4574005
2-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4053168
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4576754
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
CID 5069378

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide (CID 4053177) is N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide is CCCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is DZRIQOSZZSKKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-2-3-11-22-20(24)17-13-19(23-18-10-5-4-9-16(17)18)25-15-8-6-7-14(21)12-15/h4-10,12-13H,2-3,11H2,1H3,(H,22,24).
What are the key properties of N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide?
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 370.91 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4053177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).