2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide

C31H29ClN4O5S — CID 98439987

About 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide

2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 98439987) has the molecular formula C31H29ClN4O5S and a molecular weight of 605.12 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 98439987
• Molecular Formula: C31H29ClN4O5S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21
• InChI: InChI=1S/C31H29ClN4O5S/c1-39-15-7-14-33-26(37)17-35-27(38)18-42-30(21-12-13-24-25(16-21)41-19-40-24)28-29(20-8-3-2-4-9-20)34-36(31(28)35)23-11-6-5-10-22(23)32/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3,(H,33,37)/t30-/m1/s1
• InChIKey: CZZXTLWQVUNWCI-SSEXGKCCSA-N
• XLogP: 5.24
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	5.24
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)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (CID 98439987) is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21.

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

The InChIKey is CZZXTLWQVUNWCI-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H29ClN4O5S/c1-39-15-7-14-33-26(37)17-35-27(38)18-42-30(21-12-13-24-25(16-21)41-19-40-24)28-29(20-8-3-2-4-9-20)34-36(31(28)35)23-11-6-5-10-22(23)32/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3,(H,33,37)/t30-/m1/s1.

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

2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 605.12 g/mol, XLogP of 5.24, 9 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)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 98439987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).