2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide

C35H33N5O2S — CID 98150777

About 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 98150777) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 98150777
• Molecular Formula: C35H33N5O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: Cc1cccc([C@H]2SCC(=O)N(CC(=O)NCc3ccncc3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1
• InChI: InChI=1S/C35H33N5O2S/c1-23-9-7-13-28(19-23)34-32-33(27-11-5-4-6-12-27)38-40(29-14-8-10-24(2)25(29)3)35(32)39(31(42)22-43-34)21-30(41)37-20-26-15-17-36-18-16-26/h4-19,34H,20-22H2,1-3H3,(H,37,41)/t34-/m1/s1
• InChIKey: PQLZGJJADVDINB-UUWRZZSWSA-N
• XLogP: 6.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 98150777) is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is Cc1cccc([C@H]2SCC(=O)N(CC(=O)NCc3ccncc3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1.

What is the InChIKey of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is PQLZGJJADVDINB-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-23-9-7-13-28(19-23)34-32-33(27-11-5-4-6-12-27)38-40(29-14-8-10-24(2)25(29)3)35(32)39(31(42)22-43-34)21-30(41)37-20-26-15-17-36-18-16-26/h4-19,34H,20-22H2,1-3H3,(H,37,41)/t34-/m1/s1.

What are the key properties of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide?

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 587.75 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 98150777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).