9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H19F3N2OS — CID 3143560

About 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3143560) has the molecular formula C24H19F3N2OS and a molecular weight of 440.49 g/mol. Its IUPAC name is 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3143560
• Molecular Formula: C24H19F3N2OS
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.12
• IUPAC Name: 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CC(c2cccs2)CC2=C1C(c1cccc(C(F)(F)F)c1)Nc1ccccc1N2
• InChI: InChI=1S/C24H19F3N2OS/c25-24(26,27)16-6-3-5-14(11-16)23-22-19(28-17-7-1-2-8-18(17)29-23)12-15(13-20(22)30)21-9-4-10-31-21/h1-11,15,23,28-29H,12-13H2
• InChIKey: WUMXPTFQJQQTPD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3143560) is 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2cccs2)CC2=C1C(c1cccc(C(F)(F)F)c1)Nc1ccccc1N2.

What is the InChIKey of 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is WUMXPTFQJQQTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2OS/c25-24(26,27)16-6-3-5-14(11-16)23-22-19(28-17-7-1-2-8-18(17)29-23)12-15(13-20(22)30)21-9-4-10-31-21/h1-11,15,23,28-29H,12-13H2.

What are the key properties of 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.49 g/mol, XLogP of 6.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3143560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).