1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one

C18H15BrOS — CID 81132399

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1csc2c(Br)cccc12)c1ccccc1
InChIInChI=1S/C18H15BrOS/c1-2-13(12-7-4-3-5-8-12)17(20)15-11-21-18-14(15)9-6-10-16(18)19/h3-11,13H,2H2,1H3
InChIKeyVRSWMLINWFLIAS-UHFFFAOYSA-N
MW359.29 g/mol
LogP6.04
Rot. Bonds4

About 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one

1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one (PubChem CID 81132399) has the molecular formula C18H15BrOS and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one
PubChem CID81132399
Molecular FormulaC18H15BrOS
Molecular Weight359.29 g/mol
Exact Mass358.00
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1csc2c(Br)cccc12)c1ccccc1
InChIInChI=1S/C18H15BrOS/c1-2-13(12-7-4-3-5-8-12)17(20)15-11-21-18-14(15)9-6-10-16(18)19/h3-11,13H,2H2,1H3
InChIKeyVRSWMLINWFLIAS-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one 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-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
CID 60787106
2-phenyl-1-quinolin-5-ylbutan-1-one
CID 115789663
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880
1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
1-(5-methylthiophen-3-yl)-2-phenylbutan-1-one
CID 114975971
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one (CID 81132399) is 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one is CCC(C(=O)c1csc2c(Br)cccc12)c1ccccc1.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one?
The InChIKey is VRSWMLINWFLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrOS/c1-2-13(12-7-4-3-5-8-12)17(20)15-11-21-18-14(15)9-6-10-16(18)19/h3-11,13H,2H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one?
1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one has a molecular weight of 359.29 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 81132399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).