6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

C25H28ClN3O2S — CID 5036975

About 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (PubChem CID 5036975) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
• PubChem CID: 5036975
• Molecular Formula: C25H28ClN3O2S
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.16
• IUPAC Name: 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
• SMILES: COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN3O2S/c1-25(2)14-19-22(21(30)15-25)23(16-8-10-17(26)11-9-16)29(24(32)27-12-13-31-3)20-7-5-4-6-18(20)28-19/h4-11,23,28H,12-15H2,1-3H3,(H,27,32)
• InChIKey: QKTWMFYAMFOUMS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?

The IUPAC name of 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (CID 5036975) is 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.

What is the SMILES notation for 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?

The canonical SMILES for 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?

The InChIKey is QKTWMFYAMFOUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-25(2)14-19-22(21(30)15-25)23(16-8-10-17(26)11-9-16)29(24(32)27-12-13-31-3)20-7-5-4-6-18(20)28-19/h4-11,23,28H,12-15H2,1-3H3,(H,27,32).

What are the key properties of 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?

6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 470.04 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 5036975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).