6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H35N3O2S — CID 3736696

About 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3736696) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3736696
• Molecular Formula: C25H35N3O2S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.24
• IUPAC Name: 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H35N3O2S/c1-6-12-26-15-21(29)28-24-22(23(30)27-18-9-7-8-16(2)13-18)19-11-10-17(25(3,4)5)14-20(19)31-24/h7-9,13,17,26H,6,10-12,14-15H2,1-5H3,(H,27,30)(H,28,29)
• InChIKey: DDJKJUJZGZWOMY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3736696) is 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCC(C(C)(C)C)C2.

What is the InChIKey of 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is DDJKJUJZGZWOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-6-12-26-15-21(29)28-24-22(23(30)27-18-9-7-8-16(2)13-18)19-11-10-17(25(3,4)5)14-20(19)31-24/h7-9,13,17,26H,6,10-12,14-15H2,1-5H3,(H,27,30)(H,28,29).

What are the key properties of 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3736696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).