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

C31H26FN5O2S2 — CID 98406402

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

2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 98406402) has the molecular formula C31H26FN5O2S2 and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 98406402
• Molecular Formula: C31H26FN5O2S2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.15
• IUPAC Name: 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(-c3cccs3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H26FN5O2S2/c1-20-7-13-24(14-8-20)37-31-28(29(35-37)25-6-4-16-40-25)30(21-9-11-22(32)12-10-21)41-19-27(39)36(31)18-26(38)34-17-23-5-2-3-15-33-23/h2-16,30H,17-19H2,1H3,(H,34,38)/t30-/m1/s1
• InChIKey: HEZSKEUSLKKUFM-SSEXGKCCSA-N
• XLogP: 5.93
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 98406402) is 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(-n2nc(-c3cccs3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc(F)cc2)cc1.

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

The InChIKey is HEZSKEUSLKKUFM-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H26FN5O2S2/c1-20-7-13-24(14-8-20)37-31-28(29(35-37)25-6-4-16-40-25)30(21-9-11-22(32)12-10-21)41-19-27(39)36(31)18-26(38)34-17-23-5-2-3-15-33-23/h2-16,30H,17-19H2,1H3,(H,34,38)/t30-/m1/s1.

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

2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 583.71 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 98406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).