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

C23H24N2O3S — CID 126388984

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

2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126388984) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126388984
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: COc1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)cc1
• InChI: InChI=1S/C23H24N2O3S/c1-14-12-16(13-24-17-8-10-18(28-3)11-9-17)15(2)25(14)22-21(23(26)27)19-6-4-5-7-20(19)29-22/h8-13H,4-7H2,1-3H3,(H,26,27)/b24-13+
• InChIKey: CLSUSBZEIJQDTC-ZMOGYAJESA-N
• XLogP: 5.49
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126388984) is 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)cc1.

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

The InChIKey is CLSUSBZEIJQDTC-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-14-12-16(13-24-17-8-10-18(28-3)11-9-17)15(2)25(14)22-21(23(26)27)19-6-4-5-7-20(19)29-22/h8-13H,4-7H2,1-3H3,(H,26,27)/b24-13+.

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

2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126388984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).