3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

C12H9BrO2S — CID 69130851

IUPAC3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C12H9BrO2S/c1-7-9-3-2-8(13)6-11(9)16-10(7)4-5-12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyVKRCDOHAFMWPGR-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.07
Rot. Bonds2

About 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 69130851) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID69130851
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C12H9BrO2S/c1-7-9-3-2-8(13)6-11(9)16-10(7)4-5-12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyVKRCDOHAFMWPGR-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (CID 69130851) is 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is Cc1c(C=CC(=O)O)sc2cc(Br)ccc12.
What is the InChIKey of 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is VKRCDOHAFMWPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-7-9-3-2-8(13)6-11(9)16-10(7)4-5-12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 297.17 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 69130851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).