ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C33H31N3O6S2 — CID 18910696

About ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910696) has the molecular formula C33H31N3O6S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910696
• Molecular Formula: C33H31N3O6S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.17
• IUPAC Name: ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C33H31N3O6S2/c1-3-42-33(39)29-27-17-14-23(21-8-5-4-6-9-21)18-28(27)44-32(29)35-30(37)20(2)43-26-11-7-10-24(19-26)34-31(38)22-12-15-25(16-13-22)36(40)41/h4-13,15-16,19-20,23H,3,14,17-18H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: DUXONEMRXKINES-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910696) is ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is DUXONEMRXKINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S2/c1-3-42-33(39)29-27-17-14-23(21-8-5-4-6-9-21)18-28(27)44-32(29)35-30(37)20(2)43-26-11-7-10-24(19-26)34-31(38)22-12-15-25(16-13-22)36(40)41/h4-13,15-16,19-20,23H,3,14,17-18H2,1-2H3,(H,34,38)(H,35,37).

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

ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).