4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

C15H17FO2S2 — CID 107746401

IUPAC4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyRKFRDYWIMDFBAS-UHFFFAOYSA-N
MW312.43 g/mol
LogP5.02
Rot. Bonds6

About 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 107746401) has the molecular formula C15H17FO2S2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID107746401
Molecular FormulaC15H17FO2S2
Molecular Weight312.43 g/mol
Exact Mass312.07
IUPAC Name4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyRKFRDYWIMDFBAS-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-(3-methylbutylsulfanylmethyl)-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

4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
CID 66103660
4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43244447
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 66228882
3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43374115
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 107746401) is 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is CC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is RKFRDYWIMDFBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 312.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 107746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).