N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide

C18H22N2O2S2 — CID 46440747

IUPACN-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCSc1ccc(C(C)NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(14-5-7-16(23-2)8-6-14)20-17(21)4-3-10-19-18(22)15-9-11-24-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyOSFADOJOYMZWSB-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.86
Rot. Bonds8

About N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 46440747) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID46440747
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCSc1ccc(C(C)NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(14-5-7-16(23-2)8-6-14)20-17(21)4-3-10-19-18(22)15-9-11-24-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyOSFADOJOYMZWSB-UHFFFAOYSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-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-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 38917364
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 134010279
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-3-carboxamide
CID 97416773
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
CID 120693161

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 46440747) is N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide is CSc1ccc(C(C)NC(=O)CCCNC(=O)c2ccsc2)cc1.
What is the InChIKey of N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is OSFADOJOYMZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13(14-5-7-16(23-2)8-6-14)20-17(21)4-3-10-19-18(22)15-9-11-24-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 46440747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).