2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide

C23H20BrN3O4S — CID 53026685

About 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 53026685) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 53026685
• Molecular Formula: C23H20BrN3O4S
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.04
• IUPAC Name: 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)c1
• InChI: InChI=1S/C23H20BrN3O4S/c1-30-14-7-8-19(31-2)16(11-14)26-22(28)13-27-18-6-4-3-5-15(18)25-17(12-23(27)29)20-9-10-21(24)32-20/h3-11H,12-13H2,1-2H3,(H,26,28)
• InChIKey: YXTHUFOMODDZRP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 53026685) is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)c1.

What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is YXTHUFOMODDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-30-14-7-8-19(31-2)16(11-14)26-22(28)13-27-18-6-4-3-5-15(18)25-17(12-23(27)29)20-9-10-21(24)32-20/h3-11H,12-13H2,1-2H3,(H,26,28).

What are the key properties of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 514.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53026685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).