N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide

C18H22N2O2S2 — CID 18195771

IUPACN-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCSCc1ccccc1
InChIInChI=1S/C18H22N2O2S2/c21-17(7-4-9-20-18(22)16-8-11-23-14-16)19-10-12-24-13-15-5-2-1-3-6-15/h1-3,5-6,8,11,14H,4,7,9-10,12-13H2,(H,19,21)(H,20,22)
InChIKeyWZKAWZXLTWIPIC-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.31
Rot. Bonds10

About N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 18195771) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID18195771
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCSCc1ccccc1
InChIInChI=1S/C18H22N2O2S2/c21-17(7-4-9-20-18(22)16-8-11-23-14-16)19-10-12-24-13-15-5-2-1-3-6-15/h1-3,5-6,8,11,14H,4,7,9-10,12-13H2,(H,19,21)(H,20,22)
InChIKeyWZKAWZXLTWIPIC-UHFFFAOYSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18272017
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 34573533

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide (CID 18195771) is N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCCSCc1ccccc1.
What is the InChIKey of N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is WZKAWZXLTWIPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c21-17(7-4-9-20-18(22)16-8-11-23-14-16)19-10-12-24-13-15-5-2-1-3-6-15/h1-3,5-6,8,11,14H,4,7,9-10,12-13H2,(H,19,21)(H,20,22).
What are the key properties of N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 18195771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).