4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid

C11H10O3S — CID 131324180

IUPAC4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2scc(C)c12
InChIInChI=1S/C11H10O3S/c1-6-5-15-9-4-7(11(12)13)3-8(14-2)10(6)9/h3-5H,1-2H3,(H,12,13)
InChIKeyNRHNRBXZIKOWOW-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.92
Rot. Bonds2

About 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid

4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid (PubChem CID 131324180) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid
PubChem CID131324180
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2scc(C)c12
InChIInChI=1S/C11H10O3S/c1-6-5-15-9-4-7(11(12)13)3-8(14-2)10(6)9/h3-5H,1-2H3,(H,12,13)
InChIKeyNRHNRBXZIKOWOW-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate
CID 175796121
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
5-(4,5-dimethoxy-2-methylphenyl)thiophene-3-carboxylic acid
CID 98021688
4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
CID 155978919
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923
4-butyl-3-methoxy-5-methylbenzoic acid
CID 155978922
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3-methoxy-4-(4-methoxyphenyl)-5-methylbenzoic acid
CID 54447835
3,4-dimethoxybenzoic acid;methanol
CID 144580050

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid (CID 131324180) is 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid is COc1cc(C(=O)O)cc2scc(C)c12.
What is the InChIKey of 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid?
The InChIKey is NRHNRBXZIKOWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-6-5-15-9-4-7(11(12)13)3-8(14-2)10(6)9/h3-5H,1-2H3,(H,12,13).
What are the key properties of 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid?
4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 131324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).