9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H28N2O2S — CID 17063202

About 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063202) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063202
• Molecular Formula: C28H28N2O2S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.19
• IUPAC Name: 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C28H28N2O2S/c1-3-32-21-12-8-18(9-13-21)20-16-25-27(26(31)17-20)28(19-10-14-22(33-2)15-11-19)30-24-7-5-4-6-23(24)29-25/h4-15,20,28-30H,3,16-17H2,1-2H3
• InChIKey: AGTVHFHDXLFRGP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063202) is 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(SC)cc2)cc1.

What is the InChIKey of 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is AGTVHFHDXLFRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-3-32-21-12-8-18(9-13-21)20-16-25-27(26(31)17-20)28(19-10-14-22(33-2)15-11-19)30-24-7-5-4-6-23(24)29-25/h4-15,20,28-30H,3,16-17H2,1-2H3.

What are the key properties of 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 456.61 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).