4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide

C15H13NO2S — CID 163822022

IUPAC4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2sccc2C1=O
InChIInChI=1S/C15H13NO2S/c17-14-11-8-9-19-13(11)7-6-12(14)15(18)16-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,16,18)
InChIKeyNWFHUUGHJXWXFK-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.13
Rot. Bonds2

About 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide

4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide (PubChem CID 163822022) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide
PubChem CID163822022
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2sccc2C1=O
InChIInChI=1S/C15H13NO2S/c17-14-11-8-9-19-13(11)7-6-12(14)15(18)16-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,16,18)
InChIKeyNWFHUUGHJXWXFK-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(5R)-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl]acetic acid
CID 93493359
methyl N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)carbamate
CID 10680716
2,5-dioxo-N-phenylcyclopentane-1-carboxamide
CID 75388196
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553
(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
CID 10517928
3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid
CID 90737522
(3S)-1-methyl-2-oxo-N-phenylpyrrolidine-3-carboxamide
CID 129405236
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
2-[(4-chlorobenzoyl)amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947395
5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one
CID 102810691
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid
CID 166356836

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide?
The IUPAC name of 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide (CID 163822022) is 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide?
The canonical SMILES for 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide is O=C(Nc1ccccc1)C1CCc2sccc2C1=O.
What is the InChIKey of 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide?
The InChIKey is NWFHUUGHJXWXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c17-14-11-8-9-19-13(11)7-6-12(14)15(18)16-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,16,18).
What are the key properties of 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide?
4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide has a molecular weight of 271.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-phenyl-6,7-dihydro-5H-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 163822022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).