(4-acetamidophenyl) 1-benzothiophene-2-carboxylate

C17H13NO3S — CID 27845456

IUPAC(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c1-11(19)18-13-6-8-14(9-7-13)21-17(20)16-10-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,18,19)
InChIKeyLJDKMHZVSYTTRG-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.08
Rot. Bonds3

About (4-acetamidophenyl) 1-benzothiophene-2-carboxylate

(4-acetamidophenyl) 1-benzothiophene-2-carboxylate (PubChem CID 27845456) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (4-acetamidophenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
PubChem CID27845456
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c1-11(19)18-13-6-8-14(9-7-13)21-17(20)16-10-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,18,19)
InChIKeyLJDKMHZVSYTTRG-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-acetamidophenyl) 1-benzothiophene-2-carboxylate 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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 39644903
(4-acetamidophenyl) 1H-indole-2-carboxylate
CID 51152616
N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
CID 22612941
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 42022646
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282
(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
CID 27845824
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
bis(1-benzothiophen-2-yl)methanone
CID 5330534
(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
CID 139568447
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (4-acetamidophenyl) 1-benzothiophene-2-carboxylate (CID 27845456) is (4-acetamidophenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 1-benzothiophene-2-carboxylate is CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of (4-acetamidophenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is LJDKMHZVSYTTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-11(19)18-13-6-8-14(9-7-13)21-17(20)16-10-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,18,19).
What are the key properties of (4-acetamidophenyl) 1-benzothiophene-2-carboxylate?
(4-acetamidophenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27845456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).