2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide

C30H28N4O5S — CID 42798996

About 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide

2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide (PubChem CID 42798996) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
• PubChem CID: 42798996
• Molecular Formula: C30H28N4O5S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.18
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
• SMILES: CCONC(=O)CN1C(=O)CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccc(C)cc3)c21
• InChI: InChI=1S/C30H28N4O5S/c1-3-39-32-25(35)16-33-26(36)17-40-29(21-11-14-23-24(15-21)38-18-37-23)27-28(20-7-5-4-6-8-20)31-34(30(27)33)22-12-9-19(2)10-13-22/h4-15,29H,3,16-18H2,1-2H3,(H,32,35)
• InChIKey: UUWWDVXEEQVSAD-UHFFFAOYSA-N
• XLogP: 4.81
• 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	556.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide (CID 42798996) is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide is CCONC(=O)CN1C(=O)CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccc(C)cc3)c21.

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

The InChIKey is UUWWDVXEEQVSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-3-39-32-25(35)16-33-26(36)17-40-29(21-11-14-23-24(15-21)38-18-37-23)27-28(20-7-5-4-6-8-20)31-34(30(27)33)22-12-9-19(2)10-13-22/h4-15,29H,3,16-18H2,1-2H3,(H,32,35).

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

2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide has a molecular weight of 556.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide is sourced from PubChem (CID 42798996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).