(6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide

C35H33N3O4S — CID 98454221

About (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide

(6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide (PubChem CID 98454221) has the molecular formula C35H33N3O4S and a molecular weight of 591.73 g/mol. Its IUPAC name is (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

• Compound Name: (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide
• PubChem CID: 98454221
• Molecular Formula: C35H33N3O4S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.22
• IUPAC Name: (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide
• SMILES: COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C35H33N3O4S/c1-40-30-20-24(21-31(41-2)34(30)42-3)33-32-27(18-23(19-29(32)39)22-12-6-4-7-13-22)37-26-16-10-11-17-28(26)38(33)35(43)36-25-14-8-5-9-15-25/h4-17,20-21,23,33,37H,18-19H2,1-3H3,(H,36,43)/t23-,33+/m0/s1
• InChIKey: VCFBTYPZGHHYBO-FLASPHMUSA-N
• XLogP: 7.48
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide?

The IUPAC name of (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide (CID 98454221) is (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide.

What is the SMILES notation for (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide?

The canonical SMILES for (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide is COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC.

What is the InChIKey of (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide?

The InChIKey is VCFBTYPZGHHYBO-FLASPHMUSA-N. The full InChI is InChI=1S/C35H33N3O4S/c1-40-30-20-24(21-31(41-2)34(30)42-3)33-32-27(18-23(19-29(32)39)22-12-6-4-7-13-22)37-26-16-10-11-17-28(26)38(33)35(43)36-25-14-8-5-9-15-25/h4-17,20-21,23,33,37H,18-19H2,1-3H3,(H,36,43)/t23-,33+/m0/s1.

What are the key properties of (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide?

(6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 591.73 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 98454221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).