3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid

C14H16O4S2 — CID 43615621

IUPAC3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCCS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-2-3-8-20(17,18)9-11-10-6-4-5-7-12(10)19-13(11)14(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyVWNIHBMPTYRDSN-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.31
Rot. Bonds6

About 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid

3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43615621) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43615621
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Name3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCCS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-2-3-8-20(17,18)9-11-10-6-4-5-7-12(10)19-13(11)14(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyVWNIHBMPTYRDSN-UHFFFAOYSA-N
XLogP3.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic 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

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 61448814
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43615621) is 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid is CCCCS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is VWNIHBMPTYRDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-2-3-8-20(17,18)9-11-10-6-4-5-7-12(10)19-13(11)14(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43615621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).