3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid

C15H12N2O3S — CID 175755838

IUPAC3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1cccc1C(=O)Nc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H12N2O3S/c1-17-8-4-6-10(17)14(18)16-12-9-5-2-3-7-11(9)21-13(12)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyOSEWVDIBRHEXAG-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.19
Rot. Bonds3

About 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid

3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 175755838) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
PubChem CID175755838
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1cccc1C(=O)Nc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H12N2O3S/c1-17-8-4-6-10(17)14(18)16-12-9-5-2-3-7-11(9)21-13(12)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyOSEWVDIBRHEXAG-UHFFFAOYSA-N
XLogP3.19
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid (CID 175755838) is 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid is Cn1cccc1C(=O)Nc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is OSEWVDIBRHEXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-17-8-4-6-10(17)14(18)16-12-9-5-2-3-7-11(9)21-13(12)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 175755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).