ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate

C30H32ClNO7S — CID 87623031

About ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 87623031) has the molecular formula C30H32ClNO7S and a molecular weight of 586.11 g/mol. Its IUPAC name is ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
• PubChem CID: 87623031
• Molecular Formula: C30H32ClNO7S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.16
• IUPAC Name: ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=S
• InChI: InChI=1S/C30H32ClNO7S/c1-6-38-27(33)16-26-30(40)32(17-18-10-12-20(34-2)15-25(18)36-4)23-13-11-19(31)14-22(23)28(39-26)21-8-7-9-24(35-3)29(21)37-5/h7-15,26,28H,6,16-17H2,1-5H3/t26-,28+/m1/s1
• InChIKey: ZGNWSNWXQYKNPZ-IAPPQJPRSA-N
• XLogP: 6.15
• TPSA: 75.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate (CID 87623031) is ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=S.

What is the InChIKey of ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate?

The InChIKey is ZGNWSNWXQYKNPZ-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H32ClNO7S/c1-6-38-27(33)16-26-30(40)32(17-18-10-12-20(34-2)15-25(18)36-4)23-13-11-19(31)14-22(23)28(39-26)21-8-7-9-24(35-3)29(21)37-5/h7-15,26,28H,6,16-17H2,1-5H3/t26-,28+/m1/s1.

What are the key properties of ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate?

ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 586.11 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 87623031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).