N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide

C29H31N3OS — CID 5123544

IUPACN-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCc1ccc(Sc2cc(C(=O)NCCCN(CC)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31N3OS/c1-3-22-15-17-24(18-16-22)34-28-21-26(25-13-8-9-14-27(25)31-28)29(33)30-19-10-20-32(4-2)23-11-6-5-7-12-23/h5-9,11-18,21H,3-4,10,19-20H2,1-2H3,(H,30,33)
InChIKeyWUCFEHDPTDRFTJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.59
Rot. Bonds10

About N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide

N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 5123544) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID5123544
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC NameN-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCc1ccc(Sc2cc(C(=O)NCCCN(CC)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31N3OS/c1-3-22-15-17-24(18-16-22)34-28-21-26(25-13-8-9-14-27(25)31-28)29(33)30-19-10-20-32(4-2)23-11-6-5-7-12-23/h5-9,11-18,21H,3-4,10,19-20H2,1-2H3,(H,30,33)
InChIKeyWUCFEHDPTDRFTJ-UHFFFAOYSA-N
XLogP6.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
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
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
CID 5079957
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
N-[3-(N-ethylanilino)propyl]quinoline-5-carboxamide
CID 26035305
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
CID 5069378
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide (CID 5123544) is N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is CCc1ccc(Sc2cc(C(=O)NCCCN(CC)c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is WUCFEHDPTDRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-3-22-15-17-24(18-16-22)34-28-21-26(25-13-8-9-14-27(25)31-28)29(33)30-19-10-20-32(4-2)23-11-6-5-7-12-23/h5-9,11-18,21H,3-4,10,19-20H2,1-2H3,(H,30,33).
What are the key properties of N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide?
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 5123544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).