ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C33H32N4O6S2 — CID 18910570

About ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18910570) has the molecular formula C33H32N4O6S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18910570
• Molecular Formula: C33H32N4O6S2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.18
• IUPAC Name: ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C33H32N4O6S2/c1-3-43-33(40)29-27-15-16-36(19-22-9-5-4-6-10-22)20-28(27)45-32(29)35-30(38)21(2)44-26-14-8-12-24(18-26)34-31(39)23-11-7-13-25(17-23)37(41)42/h4-14,17-18,21H,3,15-16,19-20H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: UGKWZZDGZDSHSU-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18910570) is ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is UGKWZZDGZDSHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6S2/c1-3-43-33(40)29-27-15-16-36(19-22-9-5-4-6-10-22)20-28(27)45-32(29)35-30(38)21(2)44-26-14-8-12-24(18-26)34-31(39)23-11-7-13-25(17-23)37(41)42/h4-14,17-18,21H,3,15-16,19-20H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18910570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).