6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid

C16H18O4S — CID 154106833

IUPAC6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid
SMILESCCC(CSC)C(=O)c1cc2cc(C(=O)O)oc2cc1C
InChIInChI=1S/C16H18O4S/c1-4-10(8-21-3)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyLEAIVCIJBJKOLK-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.01
Rot. Bonds6

About 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid

6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 154106833) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid
PubChem CID154106833
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid
SMILESCCC(CSC)C(=O)c1cc2cc(C(=O)O)oc2cc1C
InChIInChI=1S/C16H18O4S/c1-4-10(8-21-3)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyLEAIVCIJBJKOLK-UHFFFAOYSA-N
XLogP4.01
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-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

6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
CID 154105054
6-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 130064962
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 119224238
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119199838
5,6-dihydroxy-1-benzofuran-2-carboxylic acid
CID 19021389
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
N-(3-hydroxybutyl)-5,6-dimethyl-1-benzofuran-2-carboxamide
CID 111470191

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid (CID 154106833) is 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid is CCC(CSC)C(=O)c1cc2cc(C(=O)O)oc2cc1C.
What is the InChIKey of 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is LEAIVCIJBJKOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-10(8-21-3)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid?
6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(methylsulfanylmethyl)butanoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 154106833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).