2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide

C31H40N4O3S — CID 42799204

About 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide

2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42799204) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
• PubChem CID: 42799204
• Molecular Formula: C31H40N4O3S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC(C)C(C)C)C(=O)CSC3c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H40N4O3S/c1-19(2)21(4)32-25(36)17-34-26(37)18-39-28(22-11-9-10-20(3)16-22)27-29(31(5,6)7)33-35(30(27)34)23-12-14-24(38-8)15-13-23/h9-16,19,21,28H,17-18H2,1-8H3,(H,32,36)
• InChIKey: XXBVQVNQLLOZMV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (CID 42799204) is 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC(C)C(C)C)C(=O)CSC3c2cccc(C)c2)cc1.

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

The InChIKey is XXBVQVNQLLOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-19(2)21(4)32-25(36)17-34-26(37)18-39-28(22-11-9-10-20(3)16-22)27-29(31(5,6)7)33-35(30(27)34)23-12-14-24(38-8)15-13-23/h9-16,19,21,28H,17-18H2,1-8H3,(H,32,36).

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

2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 548.75 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42799204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).