5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C21H22N2O2S — CID 628074

About 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 628074) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 628074
• Molecular Formula: C21H22N2O2S
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.14
• IUPAC Name: 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
• InChI: InChI=1S/C21H22N2O2S/c1-13(24)23-16-8-5-4-7-14(16)22-15-11-21(2,3)12-17(25)19(15)20(23)18-9-6-10-26-18/h4-10,20,22H,11-12H2,1-3H3
• InChIKey: OZKXLHXSEGHPFG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 628074) is 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccs1.

What is the InChIKey of 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is OZKXLHXSEGHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13(24)23-16-8-5-4-7-14(16)22-15-11-21(2,3)12-17(25)19(15)20(23)18-9-6-10-26-18/h4-10,20,22H,11-12H2,1-3H3.

What are the key properties of 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 366.49 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).