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

C33H34N4O3S — CID 42813944

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

2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 42813944) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 42813944
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1cccc(C2SCC(=O)N(CC(=O)NCC3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccccc2C)c1
• InChI: InChI=1S/C33H34N4O3S/c1-22-10-8-14-25(18-22)32-30-31(24-12-4-3-5-13-24)35-37(27-16-7-6-11-23(27)2)33(30)36(29(39)21-41-32)20-28(38)34-19-26-15-9-17-40-26/h3-8,10-14,16,18,26,32H,9,15,17,19-21H2,1-2H3,(H,34,38)
• InChIKey: KPVQBKXSWDYYIW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 42813944) is 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(C2SCC(=O)N(CC(=O)NCC3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccccc2C)c1.

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

The InChIKey is KPVQBKXSWDYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-22-10-8-14-25(18-22)32-30-31(24-12-4-3-5-13-24)35-37(27-16-7-6-11-23(27)2)33(30)36(29(39)21-41-32)20-28(38)34-19-26-15-9-17-40-26/h3-8,10-14,16,18,26,32H,9,15,17,19-21H2,1-2H3,(H,34,38).

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

2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 566.73 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 42813944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).