2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid

C13H16O4S — CID 61129701

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16O4S/c1-8(2)12(13(14)15)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,14,15)
InChIKeyVAHNDWQRCUJOSE-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.91
Rot. Bonds3

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid (PubChem CID 61129701) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
PubChem CID61129701
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16O4S/c1-8(2)12(13(14)15)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,14,15)
InChIKeyVAHNDWQRCUJOSE-UHFFFAOYSA-N
XLogP1.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic 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

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
CID 79428432
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
CID 55097272
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 62505367
3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 66033894
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine
CID 65430575
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
CID 83149413
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199780
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine
CID 62528507
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid (CID 61129701) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid?
The InChIKey is VAHNDWQRCUJOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8(2)12(13(14)15)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 61129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).