1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone

C17H13ClOS — CID 146010828

IUPAC1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
SMILESCc1c(C(=O)Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClOS/c1-11-14-10-13(18)7-8-16(14)20-17(11)15(19)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyBVLSVFYLUQUPLP-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.29
Rot. Bonds3

About 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone (PubChem CID 146010828) has the molecular formula C17H13ClOS and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
PubChem CID146010828
Molecular FormulaC17H13ClOS
Molecular Weight300.81 g/mol
Exact Mass300.04
IUPAC Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
SMILESCc1c(C(=O)Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClOS/c1-11-14-10-13(18)7-8-16(14)20-17(11)15(19)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyBVLSVFYLUQUPLP-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-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

Related Compounds

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
CID 146010833
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
CID 2824264
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
CID 2824161
N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846024
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146010797
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
CID 146010826
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820
N-benzyl-5-chloro-N-ethyl-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845793
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
2-(4-chlorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethanone
CID 81157445
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone?
The IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone (CID 146010828) is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone?
The canonical SMILES for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone is Cc1c(C(=O)Cc2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone?
The InChIKey is BVLSVFYLUQUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClOS/c1-11-14-10-13(18)7-8-16(14)20-17(11)15(19)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone?
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone has a molecular weight of 300.81 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone is sourced from PubChem (CID 146010828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).