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

C30H29ClFN5O2S — CID 98150662

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

2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 98150662) has the molecular formula C30H29ClFN5O2S and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 98150662
• Molecular Formula: C30H29ClFN5O2S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1cccc(F)c1)SCC(=O)N2CC(=O)NCc1cccnc1
• InChI: InChI=1S/C30H29ClFN5O2S/c1-30(2,3)28-26-27(20-9-6-10-21(32)14-20)40-18-25(39)36(17-24(38)34-16-19-8-7-13-33-15-19)29(26)37(35-28)23-12-5-4-11-22(23)31/h4-15,27H,16-18H2,1-3H3,(H,34,38)/t27-/m0/s1
• InChIKey: VBFUCWRHETWNNF-MHZLTWQESA-N
• XLogP: 5.84
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 98150662) is 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1cccc(F)c1)SCC(=O)N2CC(=O)NCc1cccnc1.

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

The InChIKey is VBFUCWRHETWNNF-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29ClFN5O2S/c1-30(2,3)28-26-27(20-9-6-10-21(32)14-20)40-18-25(39)36(17-24(38)34-16-19-8-7-13-33-15-19)29(26)37(35-28)23-12-5-4-11-22(23)31/h4-15,27H,16-18H2,1-3H3,(H,34,38)/t27-/m0/s1.

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

2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 578.11 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 98150662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).