(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride

C20H21ClN2O3S — CID 154890925

About (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride

(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride (PubChem CID 154890925) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
• PubChem CID: 154890925
• Molecular Formula: C20H21ClN2O3S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.10
• IUPAC Name: (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
• SMILES: C[C@H](N)C(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1.Cl
• InChI: InChI=1S/C20H20N2O3S.ClH/c1-12(21)20(24)22-6-7-25-19-14(10-22)8-13(9-17(19)23)16-11-26-18-5-3-2-4-15(16)18;/h2-5,8-9,11-12,23H,6-7,10,21H2,1H3;1H/t12-;/m0./s1
• InChIKey: DSEUOQOQSBTUOQ-YDALLXLXSA-N
• XLogP: 3.76
• TPSA: 75.79 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	404.92
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride?

The IUPAC name of (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride (CID 154890925) is (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride is C[C@H](N)C(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1.Cl.

What is the InChIKey of (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride?

The InChIKey is DSEUOQOQSBTUOQ-YDALLXLXSA-N. The full InChI is InChI=1S/C20H20N2O3S.ClH/c1-12(21)20(24)22-6-7-25-19-14(10-22)8-13(9-17(19)23)16-11-26-18-5-3-2-4-15(16)18;/h2-5,8-9,11-12,23H,6-7,10,21H2,1H3;1H/t12-;/m0./s1.

What are the key properties of (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride?

(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride has a molecular weight of 404.92 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 154890925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).