2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide

C24H22N2O4S — CID 46953239

About 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide

2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46953239) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 46953239
• Molecular Formula: C24H22N2O4S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.13
• IUPAC Name: 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1cc2c(cc1C(=O)c1cccs1)N(CC(=O)NCCc1ccccc1)C(=O)CO2
• InChI: InChI=1S/C24H22N2O4S/c1-16-12-20-19(13-18(16)24(29)21-8-5-11-31-21)26(23(28)15-30-20)14-22(27)25-10-9-17-6-3-2-4-7-17/h2-8,11-13H,9-10,14-15H2,1H3,(H,25,27)
• InChIKey: CCUQEGODMSAQPV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (CID 46953239) is 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is Cc1cc2c(cc1C(=O)c1cccs1)N(CC(=O)NCCc1ccccc1)C(=O)CO2.

What is the InChIKey of 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is CCUQEGODMSAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-12-20-19(13-18(16)24(29)21-8-5-11-31-21)26(23(28)15-30-20)14-22(27)25-10-9-17-6-3-2-4-7-17/h2-8,11-13H,9-10,14-15H2,1H3,(H,25,27).

What are the key properties of 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46953239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).