2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

C26H38N4O4S — CID 93305548

About 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 93305548) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 93305548
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(C(C)(C)C)nn(C(C)(C)C)c21
• InChI: InChI=1S/C26H38N4O4S/c1-25(2,3)23-21-22(17-11-9-10-12-18(17)34-8)35-16-20(32)29(15-19(31)27-13-14-33-7)24(21)30(28-23)26(4,5)6/h9-12,22H,13-16H2,1-8H3,(H,27,31)/t22-/m0/s1
• InChIKey: RIDRYZNLLTXNHD-QFIPXVFZSA-N
• XLogP: 3.88
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 93305548) is 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(C(C)(C)C)nn(C(C)(C)C)c21.

What is the InChIKey of 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is RIDRYZNLLTXNHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-25(2,3)23-21-22(17-11-9-10-12-18(17)34-8)35-16-20(32)29(15-19(31)27-13-14-33-7)24(21)30(28-23)26(4,5)6/h9-12,22H,13-16H2,1-8H3,(H,27,31)/t22-/m0/s1.

What are the key properties of 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 502.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 93305548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).