(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H23N3O5S — CID 27125207

About (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 27125207) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 27125207
• Molecular Formula: C25H23N3O5S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.14
• IUPAC Name: (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C25H23N3O5S/c1-2-33-21-13-15(11-19(25(21)30)28(31)32)24-23-18(26-16-6-3-4-7-17(16)27-24)10-14(12-20(23)29)22-8-5-9-34-22/h3-9,11,13-14,24,26-27,30H,2,10,12H2,1H3/t14-,24-/m0/s1
• InChIKey: RXRYAOOHVJUQOQ-BSEYFRJRSA-N
• XLogP: 5.74
• TPSA: 113.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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 (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 27125207) is (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is RXRYAOOHVJUQOQ-BSEYFRJRSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-2-33-21-13-15(11-19(25(21)30)28(31)32)24-23-18(26-16-6-3-4-7-17(16)27-24)10-14(12-20(23)29)22-8-5-9-34-22/h3-9,11,13-14,24,26-27,30H,2,10,12H2,1H3/t14-,24-/m0/s1.

What are the key properties of (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 477.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27125207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).