2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone

C17H13BrOS — CID 114965658

IUPAC2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C17H13BrOS/c1-11-6-7-14(15(18)8-11)16(19)9-12-10-20-17-5-3-2-4-13(12)17/h2-8,10H,9H2,1H3
InChIKeySQEQDSQPWLXUDZ-UHFFFAOYSA-N
MW345.26 g/mol
LogP5.40
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone

2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone (PubChem CID 114965658) has the molecular formula C17H13BrOS and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
PubChem CID114965658
Molecular FormulaC17H13BrOS
Molecular Weight345.26 g/mol
Exact Mass343.99
IUPAC Name2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C17H13BrOS/c1-11-6-7-14(15(18)8-11)16(19)9-12-10-20-17-5-3-2-4-13(12)17/h2-8,10H,9H2,1H3
InChIKeySQEQDSQPWLXUDZ-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.26
LogP ≤ 55.40
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
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
CID 114965661
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
2-(1-benzothiophen-3-yl)-1-(3-ethyl-6-methylpyridazin-4-yl)ethanone
CID 105085054
2-(1-benzothiophen-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 81299144
1-(2-bromo-4-methylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789277
1-(2-bromo-4-methylphenyl)-2-(1,3-thiazol-5-yl)ethanone
CID 115796085

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone (CID 114965658) is 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone is Cc1ccc(C(=O)Cc2csc3ccccc23)c(Br)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone?
The InChIKey is SQEQDSQPWLXUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrOS/c1-11-6-7-14(15(18)8-11)16(19)9-12-10-20-17-5-3-2-4-13(12)17/h2-8,10H,9H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone?
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone has a molecular weight of 345.26 g/mol, XLogP of 5.40, 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-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 114965658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).