2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C36H35N3O3S — CID 124533995

About 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124533995) has the molecular formula C36H35N3O3S and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124533995
• Molecular Formula: C36H35N3O3S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.24
• IUPAC Name: 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)cc2)cc1
• InChI: InChI=1S/C36H35N3O3S/c1-23-9-11-28(12-10-23)38-35(40)34-32-7-5-6-8-33(32)43-36(34)39-24(2)21-26(25(39)3)22-37-27-13-15-30(16-14-27)42-31-19-17-29(41-4)18-20-31/h9-22H,5-8H2,1-4H3,(H,38,40)/b37-22+
• InChIKey: PAGKAZGFXLTKGF-SEBMTOOBSA-N
• XLogP: 9.15
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	9.15
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-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124533995) is 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)cc2)cc1.

What is the InChIKey of 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PAGKAZGFXLTKGF-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H35N3O3S/c1-23-9-11-28(12-10-23)38-35(40)34-32-7-5-6-8-33(32)43-36(34)39-24(2)21-26(25(39)3)22-37-27-13-15-30(16-14-27)42-31-19-17-29(41-4)18-20-31/h9-22H,5-8H2,1-4H3,(H,38,40)/b37-22+.

What are the key properties of 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 589.76 g/mol, XLogP of 9.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124533995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).