N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide

C22H24N2OS — CID 5123222

IUPACN-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Sc2ccc(CC)cc2)nc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-3-5-14-23-22(25)19-15-21(24-20-9-7-6-8-18(19)20)26-17-12-10-16(4-2)11-13-17/h6-13,15H,3-5,14H2,1-2H3,(H,23,25)
InChIKeyPPNJTQUWTQLGRH-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.48
Rot. Bonds7

About N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide

N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 5123222) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID5123222
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC NameN-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Sc2ccc(CC)cc2)nc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-3-5-14-23-22(25)19-15-21(24-20-9-7-6-8-18(19)20)26-17-12-10-16(4-2)11-13-17/h6-13,15H,3-5,14H2,1-2H3,(H,23,25)
InChIKeyPPNJTQUWTQLGRH-UHFFFAOYSA-N
XLogP5.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 3579691
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
CID 5079957
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
CID 5069378
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (CID 5123222) is N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is CCCCNC(=O)c1cc(Sc2ccc(CC)cc2)nc2ccccc12.
What is the InChIKey of N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is PPNJTQUWTQLGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-3-5-14-23-22(25)19-15-21(24-20-9-7-6-8-18(19)20)26-17-12-10-16(4-2)11-13-17/h6-13,15H,3-5,14H2,1-2H3,(H,23,25).
What are the key properties of N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 364.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 5123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).