3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C30H36N4O2S — CID 83279704

About 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 83279704) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 83279704
• Molecular Formula: C30H36N4O2S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.26
• IUPAC Name: 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CSC3c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H36N4O2S/c1-20-11-13-23(14-12-20)34-29-26(28(31-34)30(3,4)5)27(22-10-8-9-21(2)17-22)37-19-25(36)33(29)18-24(35)32-15-6-7-16-32/h8-14,17,27H,6-7,15-16,18-19H2,1-5H3
• InChIKey: DHGJOVSVKPTVKK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 83279704) is 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CSC3c2cccc(C)c2)cc1.

What is the InChIKey of 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is DHGJOVSVKPTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-20-11-13-23(14-12-20)34-29-26(28(31-34)30(3,4)5)27(22-10-8-9-21(2)17-22)37-19-25(36)33(29)18-24(35)32-15-6-7-16-32/h8-14,17,27H,6-7,15-16,18-19H2,1-5H3.

What are the key properties of 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 516.71 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 83279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).