5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid

C21H18N2O7S2 — CID 57431381

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
SMILESCOc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C21H18N2O7S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(24)25)23-11-22-13-8-15(28-2)16(29-3)9-14(13)23/h4-11H,1-3H3,(H,24,25)
InChIKeyASNVVOSOXJVQSO-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.88
Rot. Bonds7

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid

5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid (PubChem CID 57431381) has the molecular formula C21H18N2O7S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
PubChem CID57431381
Molecular FormulaC21H18N2O7S2
Molecular Weight474.52 g/mol
Exact Mass474.06
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
SMILESCOc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C21H18N2O7S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(24)25)23-11-22-13-8-15(28-2)16(29-3)9-14(13)23/h4-11H,1-3H3,(H,24,25)
InChIKeyASNVVOSOXJVQSO-UHFFFAOYSA-N
XLogP3.88
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid (CID 57431381) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid is COc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid?
The InChIKey is ASNVVOSOXJVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(24)25)23-11-22-13-8-15(28-2)16(29-3)9-14(13)23/h4-11H,1-3H3,(H,24,25).
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid is sourced from PubChem (CID 57431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).