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

C25H29FN4O3S2 — CID 93289160

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

2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 93289160) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 93289160
• Molecular Formula: C25H29FN4O3S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@H](c2cccs2)c2c(C(C)(C)C)nn(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C25H29FN4O3S2/c1-25(2,3)23-21-22(18-6-5-13-34-18)35-15-20(32)29(14-19(31)27-11-12-33-4)24(21)30(28-23)17-9-7-16(26)8-10-17/h5-10,13,22H,11-12,14-15H2,1-4H3,(H,27,31)/t22-/m1/s1
• InChIKey: UJZZQGUCLHBHBD-JOCHJYFZSA-N
• XLogP: 4.30
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 93289160) is 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@H](c2cccs2)c2c(C(C)(C)C)nn(-c3ccc(F)cc3)c21.

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

The InChIKey is UJZZQGUCLHBHBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-25(2,3)23-21-22(18-6-5-13-34-18)35-15-20(32)29(14-19(31)27-11-12-33-4)24(21)30(28-23)17-9-7-16(26)8-10-17/h5-10,13,22H,11-12,14-15H2,1-4H3,(H,27,31)/t22-/m1/s1.

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

2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 93289160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).