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

C31H39ClN4O4S — CID 42799162

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

2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42799162) has the molecular formula C31H39ClN4O4S and a molecular weight of 599.20 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-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-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
• PubChem CID: 42799162
• Molecular Formula: C31H39ClN4O4S
• Molecular Weight: 599.20 g/mol
• Exact Mass: 598.24
• IUPAC Name: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
• SMILES: COc1ccc(C2SCC(=O)N(CC(=O)NC(C)C(C)C)c3c2c(C(C)(C)C)nn3-c2ccccc2Cl)cc1OC
• InChI: InChI=1S/C31H39ClN4O4S/c1-18(2)19(3)33-25(37)16-35-26(38)17-41-28(20-13-14-23(39-7)24(15-20)40-8)27-29(31(4,5)6)34-36(30(27)35)22-12-10-9-11-21(22)32/h9-15,18-19,28H,16-17H2,1-8H3,(H,33,37)
• InChIKey: JRLKKELMJOVBPQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.20
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-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-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (CID 42799162) is 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-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-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-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-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is COc1ccc(C2SCC(=O)N(CC(=O)NC(C)C(C)C)c3c2c(C(C)(C)C)nn3-c2ccccc2Cl)cc1OC.

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

The InChIKey is JRLKKELMJOVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4S/c1-18(2)19(3)33-25(37)16-35-26(38)17-41-28(20-13-14-23(39-7)24(15-20)40-8)27-29(31(4,5)6)34-36(30(27)35)22-12-10-9-11-21(22)32/h9-15,18-19,28H,16-17H2,1-8H3,(H,33,37).

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

2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 599.20 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42799162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).