(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate

C17H18N2O4S — CID 46552232

IUPAC(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12(20)19-14-4-6-15(7-5-14)23-16(21)3-2-9-18-17(22)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,22)(H,19,20)
InChIKeyHKHCFVQDMMBLFY-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.82
Rot. Bonds7

About (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate

(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 46552232) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
PubChem CID46552232
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12(20)19-14-4-6-15(7-5-14)23-16(21)3-2-9-18-17(22)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,22)(H,19,20)
InChIKeyHKHCFVQDMMBLFY-UHFFFAOYSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 55566722
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
bis(4-acetamidophenyl) propanedioate
CID 58435595
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate
CID 78877964
N-(4-hydroxypentyl)thiophene-3-carboxamide
CID 107299586

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate (CID 46552232) is (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate is CC(=O)Nc1ccc(OC(=O)CCCNC(=O)c2ccsc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is HKHCFVQDMMBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12(20)19-14-4-6-15(7-5-14)23-16(21)3-2-9-18-17(22)13-8-10-24-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,18,22)(H,19,20).
What are the key properties of (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate?
(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 346.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 46552232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).