4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

C13H11BrO4S — CID 134391962

IUPAC4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1Br
InChIInChI=1S/C13H11BrO4S/c1-18-10-6-11-7(4-8(10)14)5-12(19-11)9(15)2-3-13(16)17/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyZIQPOLYTEKZCLT-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.72
Rot. Bonds5

About 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 134391962) has the molecular formula C13H11BrO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
PubChem CID134391962
Molecular FormulaC13H11BrO4S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1Br
InChIInChI=1S/C13H11BrO4S/c1-18-10-6-11-7(4-8(10)14)5-12(19-11)9(15)2-3-13(16)17/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyZIQPOLYTEKZCLT-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid 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-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
CID 142319738
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
4-[5-[3-[[6-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-2-pyridinyl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 156750585
4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531899
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
(2S)-4-[5-[4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]butyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 161361213
4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531790
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 134391962) is 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1Br.
What is the InChIKey of 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is ZIQPOLYTEKZCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S/c1-18-10-6-11-7(4-8(10)14)5-12(19-11)9(15)2-3-13(16)17/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 343.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 134391962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).