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

C26H25BrN2O3S — CID 3311556

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

6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3311556) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3311556
• Molecular Formula: C26H25BrN2O3S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.08
• IUPAC Name: 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc1OC
• InChI: InChI=1S/C26H25BrN2O3S/c1-3-32-26-17(27)11-16(14-22(26)31-2)25-24-20(28-18-7-4-5-8-19(18)29-25)12-15(13-21(24)30)23-9-6-10-33-23/h4-11,14-15,25,28-29H,3,12-13H2,1-2H3
• InChIKey: ZJECRKRHKCRJRB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3311556) is 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc1OC.

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

The InChIKey is ZJECRKRHKCRJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c1-3-32-26-17(27)11-16(14-22(26)31-2)25-24-20(28-18-7-4-5-8-19(18)29-25)12-15(13-21(24)30)23-9-6-10-33-23/h4-11,14-15,25,28-29H,3,12-13H2,1-2H3.

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

6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 525.47 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3311556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).