2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone

C17H13ClOS — CID 114965661

IUPAC2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2csc3ccccc23)c1Cl
InChIInChI=1S/C17H13ClOS/c1-11-5-4-7-14(17(11)18)15(19)9-12-10-20-16-8-3-2-6-13(12)16/h2-8,10H,9H2,1H3
InChIKeyQMXRIJVCLBAAQO-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.29
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone

2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone (PubChem CID 114965661) has the molecular formula C17H13ClOS and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
PubChem CID114965661
Molecular FormulaC17H13ClOS
Molecular Weight300.81 g/mol
Exact Mass300.04
IUPAC Name2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2csc3ccccc23)c1Cl
InChIInChI=1S/C17H13ClOS/c1-11-5-4-7-14(17(11)18)15(19)9-12-10-20-16-8-3-2-6-13(12)16/h2-8,10H,9H2,1H3
InChIKeyQMXRIJVCLBAAQO-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

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Related Compounds

2-(1-benzothiophen-3-yl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105085021
1-(2-chloro-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792581
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
CID 114965658
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
1-(2-chloro-3-methylphenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 115786506
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
2-(1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)ethanone
CID 81491388
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
2-(1-benzothiophen-3-yl)-1-(3-ethyl-6-methylpyridazin-4-yl)ethanone
CID 105085054
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116548203
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone (CID 114965661) is 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone is Cc1cccc(C(=O)Cc2csc3ccccc23)c1Cl.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone?
The InChIKey is QMXRIJVCLBAAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClOS/c1-11-5-4-7-14(17(11)18)15(19)9-12-10-20-16-8-3-2-6-13(12)16/h2-8,10H,9H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone?
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone 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 2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone is sourced from PubChem (CID 114965661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).