ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H34N2O4S — CID 44636040

About ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 44636040) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 44636040
• Molecular Formula: C25H34N2O4S
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.22
• IUPAC Name: ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCCOc1ccc(NCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)cc1
• InChI: InChI=1S/C25H34N2O4S/c1-4-6-7-14-31-19-11-9-18(10-12-19)26-16-22(28)27-24-23(25(29)30-5-2)20-13-8-17(3)15-21(20)32-24/h9-12,17,26H,4-8,13-16H2,1-3H3,(H,27,28)
• InChIKey: SVEKSMRKIRHZBO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 44636040) is ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCOc1ccc(NCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)cc1.

What is the InChIKey of ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SVEKSMRKIRHZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-4-6-7-14-31-19-11-9-18(10-12-19)26-16-22(28)27-24-23(25(29)30-5-2)20-13-8-17(3)15-21(20)32-24/h9-12,17,26H,4-8,13-16H2,1-3H3,(H,27,28).

What are the key properties of ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.62 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 44636040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).