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

C23H25N3O2S — CID 3364511

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

N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3364511) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3364511
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C23H25N3O2S/c1-2-28-18-11-9-17(10-12-18)26-22(27)21-19-7-3-4-8-20(19)29-23(21)25-15-16-6-5-13-24-14-16/h5-6,9-14,25H,2-4,7-8,15H2,1H3,(H,26,27)
• InChIKey: NVUMGOIHMLLXNY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3364511) is N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCCC3)cc1.

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

The InChIKey is NVUMGOIHMLLXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-28-18-11-9-17(10-12-18)26-22(27)21-19-7-3-4-8-20(19)29-23(21)25-15-16-6-5-13-24-14-16/h5-6,9-14,25H,2-4,7-8,15H2,1H3,(H,26,27).

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

N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3364511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).