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

C28H28N4O3S2 — CID 83289465

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

N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 83289465) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 83289465
• Molecular Formula: C28H28N4O3S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: COCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C28H28N4O3S2/c1-19-9-6-7-12-21(19)32-28-25(26(30-32)20-10-4-3-5-11-20)27(22-13-8-16-36-22)37-18-24(34)31(28)17-23(33)29-14-15-35-2/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,29,33)
• InChIKey: DZFZFGAGZRXJRD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.84
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 N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The IUPAC name of N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 83289465) is N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

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

The canonical SMILES for N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is COCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3C)c21.

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

The InChIKey is DZFZFGAGZRXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-19-9-6-7-12-21(19)32-28-25(26(30-32)20-10-4-3-5-11-20)27(22-13-8-16-36-22)37-18-24(34)31(28)17-23(33)29-14-15-35-2/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,29,33).

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

N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 532.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 83289465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).