N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H27N3O3S — CID 2917141

About N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2917141) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2917141
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)c2c(NCc3ccncc3)sc3c2CCC(C)C3)c1
• InChI: InChI=1S/C24H27N3O3S/c1-15-4-6-18-21(12-15)31-24(26-14-16-8-10-25-11-9-16)22(18)23(28)27-19-13-17(29-2)5-7-20(19)30-3/h5,7-11,13,15,26H,4,6,12,14H2,1-3H3,(H,27,28)
• InChIKey: NMIYVWQXIVTRSS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2917141) is N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NCc3ccncc3)sc3c2CCC(C)C3)c1.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NMIYVWQXIVTRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-4-6-18-21(12-15)31-24(26-14-16-8-10-25-11-9-16)22(18)23(28)27-19-13-17(29-2)5-7-20(19)30-3/h5,7-11,13,15,26H,4,6,12,14H2,1-3H3,(H,27,28).

What are the key properties of N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2917141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).