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

C30H28ClFN4O3S — CID 98410498

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

2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98410498) has the molecular formula C30H28ClFN4O3S and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 98410498
• Molecular Formula: C30H28ClFN4O3S
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(C)cc3)c21
• InChI: InChI=1S/C30H28ClFN4O3S/c1-19-3-13-24(14-4-19)36-30-27(28(34-36)20-5-9-22(31)10-6-20)29(21-7-11-23(32)12-8-21)40-18-26(38)35(30)17-25(37)33-15-16-39-2/h3-14,29H,15-18H2,1-2H3,(H,33,37)/t29-/m0/s1
• InChIKey: MCINFANJIHMTJO-LJAQVGFWSA-N
• XLogP: 5.57
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98410498) is 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(C)cc3)c21.

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

The InChIKey is MCINFANJIHMTJO-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28ClFN4O3S/c1-19-3-13-24(14-4-19)36-30-27(28(34-36)20-5-9-22(31)10-6-20)29(21-7-11-23(32)12-8-21)40-18-26(38)35(30)17-25(37)33-15-16-39-2/h3-14,29H,15-18H2,1-2H3,(H,33,37)/t29-/m0/s1.

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

2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 579.10 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98410498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).