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

C31H38N4O3S — CID 98444450

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

2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98444450) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98444450
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC[C@@H]2CCCO2)C(=O)CS[C@@H]3c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H38N4O3S/c1-20-11-13-23(14-12-20)35-30-27(29(33-35)31(3,4)5)28(22-9-6-8-21(2)16-22)39-19-26(37)34(30)18-25(36)32-17-24-10-7-15-38-24/h6,8-9,11-14,16,24,28H,7,10,15,17-19H2,1-5H3,(H,32,36)/t24-,28+/m0/s1
• InChIKey: VYWQCTLTRCUKOB-RBJSKKJNSA-N
• XLogP: 5.25
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98444450) is 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC[C@@H]2CCCO2)C(=O)CS[C@@H]3c2cccc(C)c2)cc1.

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

The InChIKey is VYWQCTLTRCUKOB-RBJSKKJNSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-20-11-13-23(14-12-20)35-30-27(29(33-35)31(3,4)5)28(22-9-6-8-21(2)16-22)39-19-26(37)34(30)18-25(36)32-17-24-10-7-15-38-24/h6,8-9,11-14,16,24,28H,7,10,15,17-19H2,1-5H3,(H,32,36)/t24-,28+/m0/s1.

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

2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 546.74 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).