3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid

C31H33ClN2O9S — CID 70037392

About 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid

3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 70037392) has the molecular formula C31H33ClN2O9S and a molecular weight of 645.13 g/mol. Its IUPAC name is 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 70037392
• Molecular Formula: C31H33ClN2O9S
• Molecular Weight: 645.13 g/mol
• Exact Mass: 644.16
• IUPAC Name: 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
• SMILES: COc1cccc(C2OC(CC(=O)Nc3ccsc3C(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H33ClN2O9S/c1-17(35)42-16-31(2,3)15-34-22-10-9-18(32)13-20(22)26(19-7-6-8-23(40-4)27(19)41-5)43-24(29(34)37)14-25(36)33-21-11-12-44-28(21)30(38)39/h6-13,24,26H,14-16H2,1-5H3,(H,33,36)(H,38,39)
• InChIKey: AYFJYRPVADLQPM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.13
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid (CID 70037392) is 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid is COc1cccc(C2OC(CC(=O)Nc3ccsc3C(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid?

The InChIKey is AYFJYRPVADLQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O9S/c1-17(35)42-16-31(2,3)15-34-22-10-9-18(32)13-20(22)26(19-7-6-8-23(40-4)27(19)41-5)43-24(29(34)37)14-25(36)33-21-11-12-44-28(21)30(38)39/h6-13,24,26H,14-16H2,1-5H3,(H,33,36)(H,38,39).

What are the key properties of 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid?

3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 645.13 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70037392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).