9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H24N2OS — CID 3418559

About 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3418559) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3418559
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C)s2)cc1
• InChI: InChI=1S/C25H24N2OS/c1-15-7-10-17(11-8-15)18-13-21-24(22(28)14-18)25(23-12-9-16(2)29-23)27-20-6-4-3-5-19(20)26-21/h3-12,18,25-27H,13-14H2,1-2H3
• InChIKey: DBWYZMNKKHXKKY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3418559) is 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C)s2)cc1.

What is the InChIKey of 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is DBWYZMNKKHXKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-15-7-10-17(11-8-15)18-13-21-24(22(28)14-18)25(23-12-9-16(2)29-23)27-20-6-4-3-5-19(20)26-21/h3-12,18,25-27H,13-14H2,1-2H3.

What are the key properties of 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 400.55 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3418559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).