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

C29H29FN4O3S2 — CID 71957780

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

2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 71957780) has the molecular formula C29H29FN4O3S2 and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 71957780
• Molecular Formula: C29H29FN4O3S2
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1C(=O)CSC(c2ccc(F)cc2)c2c(-c3cccs3)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C29H29FN4O3S2/c1-19-7-3-4-8-22(19)34-29-26(27(32-34)23-9-5-16-38-23)28(20-10-12-21(30)13-11-20)39-18-25(36)33(29)17-24(35)31-14-6-15-37-2/h3-5,7-13,16,28H,6,14-15,17-18H2,1-2H3,(H,31,35)
• InChIKey: GGRGVEQVVIKBDF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.37
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-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (CID 71957780) is 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1C(=O)CSC(c2ccc(F)cc2)c2c(-c3cccs3)nn(-c3ccccc3C)c21.

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

The InChIKey is GGRGVEQVVIKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3S2/c1-19-7-3-4-8-22(19)34-29-26(27(32-34)23-9-5-16-38-23)28(20-10-12-21(30)13-11-20)39-18-25(36)33(29)17-24(35)31-14-6-15-37-2/h3-5,7-13,16,28H,6,14-15,17-18H2,1-2H3,(H,31,35).

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

2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 564.71 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 71957780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).