N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide

C17H19N3O3S — CID 17497888

IUPACN-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-12(21)19-14-4-6-15(7-5-14)20-16(22)3-2-9-18-17(23)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,23)(H,19,21)(H,20,22)
InChIKeyRONRRCXXXFDZCL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.86
Rot. Bonds7

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

N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 17497888) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID17497888
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-12(21)19-14-4-6-15(7-5-14)20-16(22)3-2-9-18-17(23)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,23)(H,19,21)(H,20,22)
InChIKeyRONRRCXXXFDZCL-UHFFFAOYSA-N
XLogP2.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
CID 46552232
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 55566722
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
N-[3-oxo-3-(4-phenylanilino)propyl]thiophene-3-carboxamide
CID 46580901
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 167848019
N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
CID 75400886
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 26702247

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide (CID 17497888) is N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide is CC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1.
What is the InChIKey of N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is RONRRCXXXFDZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12(21)19-14-4-6-15(7-5-14)20-16(22)3-2-9-18-17(23)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,23)(H,19,21)(H,20,22).
What are the key properties of N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 17497888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).