3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid

C12H14O5S — CID 57356588

IUPAC3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(OC)(C(=O)O)CS2
InChIInChI=1S/C12H14O5S/c1-15-8-4-7-10(5-9(8)16-2)18-6-12(7,17-3)11(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyPRWPUUZYDQEFBG-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.74
Rot. Bonds4

About 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid

3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid (PubChem CID 57356588) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid
PubChem CID57356588
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(OC)(C(=O)O)CS2
InChIInChI=1S/C12H14O5S/c1-15-8-4-7-10(5-9(8)16-2)18-6-12(7,17-3)11(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyPRWPUUZYDQEFBG-UHFFFAOYSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 22367227
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 116769560
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117478084
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid (CID 57356588) is 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid is COc1cc2c(cc1OC)C(OC)(C(=O)O)CS2.
What is the InChIKey of 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid?
The InChIKey is PRWPUUZYDQEFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-15-8-4-7-10(5-9(8)16-2)18-6-12(7,17-3)11(13)14/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid?
3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 57356588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).