1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone

C16H11ClOS — CID 81236241

IUPAC1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone
SMILESO=C(c1cc2ccccc2s1)C(Cl)c1ccccc1
InChIInChI=1S/C16H11ClOS/c17-15(11-6-2-1-3-7-11)16(18)14-10-12-8-4-5-9-13(12)19-14/h1-10,15H
InChIKeyNDZNLEWGXBNZPM-UHFFFAOYSA-N
MW286.78 g/mol
LogP5.06
Rot. Bonds3

About 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone

1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone (PubChem CID 81236241) has the molecular formula C16H11ClOS and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone
PubChem CID81236241
Molecular FormulaC16H11ClOS
Molecular Weight286.78 g/mol
Exact Mass286.02
IUPAC Name1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone
SMILESO=C(c1cc2ccccc2s1)C(Cl)c1ccccc1
InChIInChI=1S/C16H11ClOS/c17-15(11-6-2-1-3-7-11)16(18)14-10-12-8-4-5-9-13(12)19-14/h1-10,15H
InChIKeyNDZNLEWGXBNZPM-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.78
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone (CID 81236241) is 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone is O=C(c1cc2ccccc2s1)C(Cl)c1ccccc1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone?
The InChIKey is NDZNLEWGXBNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClOS/c17-15(11-6-2-1-3-7-11)16(18)14-10-12-8-4-5-9-13(12)19-14/h1-10,15H.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone?
1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone has a molecular weight of 286.78 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone is sourced from PubChem (CID 81236241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).