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

C32H32N4O6S — CID 98385562

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

2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 98385562) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 98385562
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-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(-c3ccc(OC)cc3)c21
• InChI: InChI=1S/C32H32N4O6S/c1-39-16-6-15-33-27(37)18-35-28(38)19-43-31(22-9-14-25-26(17-22)42-20-41-25)29-30(21-7-4-3-5-8-21)34-36(32(29)35)23-10-12-24(40-2)13-11-23/h3-5,7-14,17,31H,6,15-16,18-20H2,1-2H3,(H,33,37)/t31-/m0/s1
• InChIKey: MIDAQWHIAQKWDA-HKBQPEDESA-N
• XLogP: 4.60
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (CID 98385562) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-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-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-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(-c3ccc(OC)cc3)c21.

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

The InChIKey is MIDAQWHIAQKWDA-HKBQPEDESA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-39-16-6-15-33-27(37)18-35-28(38)19-43-31(22-9-14-25-26(17-22)42-20-41-25)29-30(21-7-4-3-5-8-21)34-36(32(29)35)23-10-12-24(40-2)13-11-23/h3-5,7-14,17,31H,6,15-16,18-20H2,1-2H3,(H,33,37)/t31-/m0/s1.

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

2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 600.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 98385562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).