2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C23H22N2O4S — CID 126390483

About 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126390483) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126390483
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C23H22N2O4S/c1-13-9-15(11-24-16-7-8-18-19(10-16)29-12-28-18)14(2)25(13)22-21(23(26)27)17-5-3-4-6-20(17)30-22/h7-11H,3-6,12H2,1-2H3,(H,26,27)/b24-11+
• InChIKey: MLRDQXJGAIFKMJ-BHGWPJFGSA-N
• XLogP: 5.21
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126390483) is 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is MLRDQXJGAIFKMJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-13-9-15(11-24-16-7-8-18-19(10-16)29-12-28-18)14(2)25(13)22-21(23(26)27)17-5-3-4-6-20(17)30-22/h7-11H,3-6,12H2,1-2H3,(H,26,27)/b24-11+.

What are the key properties of 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126390483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).