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

C28H27FN4O3S2 — CID 98426168

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

2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98426168) has the molecular formula C28H27FN4O3S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 98426168
• Molecular Formula: C28H27FN4O3S2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.15
• IUPAC Name: 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-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](c2ccccc2F)c2c(-c3cccs3)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C28H27FN4O3S2/c1-18-8-3-6-11-21(18)33-28-25(26(31-33)22-12-7-15-37-22)27(19-9-4-5-10-20(19)29)38-17-24(35)32(28)16-23(34)30-13-14-36-2/h3-12,15,27H,13-14,16-17H2,1-2H3,(H,30,34)/t27-/m1/s1
• InChIKey: YMZLPYPJNIHQNX-HHHXNRCGSA-N
• XLogP: 4.98
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.98
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)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98426168) is 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-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)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-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](c2ccccc2F)c2c(-c3cccs3)nn(-c3ccccc3C)c21.

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

The InChIKey is YMZLPYPJNIHQNX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27FN4O3S2/c1-18-8-3-6-11-21(18)33-28-25(26(31-33)22-12-7-15-37-22)27(19-9-4-5-10-20(19)29)38-17-24(35)32(28)16-23(34)30-13-14-36-2/h3-12,15,27H,13-14,16-17H2,1-2H3,(H,30,34)/t27-/m1/s1.

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

2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 550.68 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98426168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).