2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C22H22N2O2S — CID 126390174

About 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126390174) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126390174
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=N/c2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C22H22N2O2S/c1-14-12-16(13-23-17-8-4-3-5-9-17)15(2)24(14)21-20(22(25)26)18-10-6-7-11-19(18)27-21/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,25,26)/b23-13+
• InChIKey: MEZKWRGMUVHIPW-YDZHTSKRSA-N
• XLogP: 5.48
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126390174) is 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=N/c2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

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

The InChIKey is MEZKWRGMUVHIPW-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14-12-16(13-23-17-8-4-3-5-9-17)15(2)24(14)21-20(22(25)26)18-10-6-7-11-19(18)27-21/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,25,26)/b23-13+.

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

2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 378.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126390174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).