2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone

C17H13BrO2S — CID 114725515

IUPAC2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1ccc2oc(C(=O)CSc3ccc(Br)cc3)cc2c1
InChIInChI=1S/C17H13BrO2S/c1-11-2-7-16-12(8-11)9-17(20-16)15(19)10-21-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3
InChIKeyCDWCNTISQVOYNX-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.48
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone

2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone (PubChem CID 114725515) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone
PubChem CID114725515
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1ccc2oc(C(=O)CSc3ccc(Br)cc3)cc2c1
InChIInChI=1S/C17H13BrO2S/c1-11-2-7-16-12(8-11)9-17(20-16)15(19)10-21-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3
InChIKeyCDWCNTISQVOYNX-UHFFFAOYSA-N
XLogP5.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone 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

2-(4-bromothiophen-2-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105092387
1-(1-benzofuran-2-yl)-2-(3-methylphenyl)sulfanylethanone
CID 61243446
2-(5-bromo-3-pyridinyl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105128836
2-(4-bromophenyl)sulfanyl-1-(2-fluoro-5-methylphenyl)ethanone
CID 66055276
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
1-(5-methyl-1-benzofuran-2-yl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66448685

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone (CID 114725515) is 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone is Cc1ccc2oc(C(=O)CSc3ccc(Br)cc3)cc2c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The InChIKey is CDWCNTISQVOYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c1-11-2-7-16-12(8-11)9-17(20-16)15(19)10-21-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone has a molecular weight of 361.26 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 114725515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).