2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

C33H38N4O5S — CID 42812550

About 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 42812550) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 42812550
• Molecular Formula: C33H38N4O5S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccco3)c3c2c(C(C)(C)C)nn3-c2ccc(C)cc2C)c1
• InChI: InChI=1S/C33H38N4O5S/c1-20-10-12-25(21(2)15-20)37-32-29(31(35-37)33(3,4)5)30(24-16-22(40-6)11-13-26(24)41-7)43-19-28(39)36(32)18-27(38)34-17-23-9-8-14-42-23/h8-16,30H,17-19H2,1-7H3,(H,34,38)
• InChIKey: OWAZGJQFBFFPLM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 42812550) is 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccco3)c3c2c(C(C)(C)C)nn3-c2ccc(C)cc2C)c1.

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

The InChIKey is OWAZGJQFBFFPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5S/c1-20-10-12-25(21(2)15-20)37-32-29(31(35-37)33(3,4)5)30(24-16-22(40-6)11-13-26(24)41-7)43-19-28(39)36(32)18-27(38)34-17-23-9-8-14-42-23/h8-16,30H,17-19H2,1-7H3,(H,34,38).

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

2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 602.76 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 42812550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).