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

C30H36N4O5S — CID 98418935

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

2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98418935) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 98418935
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(C(C)(C)C)nn(-c3cccc(C)c3C)c21
• InChI: InChI=1S/C30H36N4O5S/c1-18-8-7-9-21(19(18)2)34-29-26(28(32-34)30(3,4)5)27(20-10-11-22-23(14-20)39-17-38-22)40-16-25(36)33(29)15-24(35)31-12-13-37-6/h7-11,14,27H,12-13,15-17H2,1-6H3,(H,31,35)/t27-/m1/s1
• InChIKey: CDEZQWKAEVYYKT-HHHXNRCGSA-N
• XLogP: 4.45
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98418935) is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(C(C)(C)C)nn(-c3cccc(C)c3C)c21.

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

The InChIKey is CDEZQWKAEVYYKT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-18-8-7-9-21(19(18)2)34-29-26(28(32-34)30(3,4)5)27(20-10-11-22-23(14-20)39-17-38-22)40-16-25(36)33(29)15-24(35)31-12-13-37-6/h7-11,14,27H,12-13,15-17H2,1-6H3,(H,31,35)/t27-/m1/s1.

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

2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 564.71 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98418935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).