2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C23H18BrN3O4S — CID 53060573

About 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 53060573) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 53060573
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: O=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H18BrN3O4S/c24-21-8-7-20(32-21)16-12-23(29)27(17-4-2-1-3-15(17)26-16)13-22(28)25-14-5-6-18-19(11-14)31-10-9-30-18/h1-8,11H,9-10,12-13H2,(H,25,28)
• InChIKey: ZMVGZFRISDAFGK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	4.78
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 53060573) is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is ZMVGZFRISDAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c24-21-8-7-20(32-21)16-12-23(29)27(17-4-2-1-3-15(17)26-16)13-22(28)25-14-5-6-18-19(11-14)31-10-9-30-18/h1-8,11H,9-10,12-13H2,(H,25,28).

What are the key properties of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 512.39 g/mol, XLogP of 4.78, 4 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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 53060573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).