[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone

C21H19NO4S — CID 56751786

About [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone (PubChem CID 56751786) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
• PubChem CID: 56751786
• Molecular Formula: C21H19NO4S
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.10
• IUPAC Name: [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
• SMILES: Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)c2ccccc2O)CCO3)s1
• InChI: InChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3
• InChIKey: BIWAELOIWVZHRA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?

The IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone (CID 56751786) is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone.

What is the SMILES notation for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?

The canonical SMILES for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)c2ccccc2O)CCO3)s1.

What is the InChIKey of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?

The InChIKey is BIWAELOIWVZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3.

What are the key properties of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 381.45 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 56751786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).