2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite

C37H33F3IN7O5S — CID 176673055

About 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite

2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite (PubChem CID 176673055) has the molecular formula C37H33F3IN7O5S and a molecular weight of 871.68 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite
• PubChem CID: 176673055
• Molecular Formula: C37H33F3IN7O5S
• Molecular Weight: 871.68 g/mol
• Exact Mass: 871.13
• IUPAC Name: 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite
• SMILES: CC(C)Oc1ccc(C(=O)Cn2nccn2)cc1-n1c(CN2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)nc2cccc(C#CSI)c2c1=O
• InChI: InChI=1S/C37H33F3IN7O5S/c1-24(2)53-32-11-6-26(31(49)21-47-42-13-14-43-47)20-30(32)48-33(44-29-5-3-4-25(12-19-54-41)35(29)36(48)51)22-45-15-17-46(18-16-45)34(50)23-52-28-9-7-27(8-10-28)37(38,39)40/h3-11,13-14,20,24H,15-18,21-23H2,1-2H3
• InChIKey: MHCICXTUKRGTJR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 124.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite?

The IUPAC name of 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite (CID 176673055) is 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite.

What is the SMILES notation for 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite?

The canonical SMILES for 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite is CC(C)Oc1ccc(C(=O)Cn2nccn2)cc1-n1c(CN2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)nc2cccc(C#CSI)c2c1=O.

What is the InChIKey of 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite?

The InChIKey is MHCICXTUKRGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3IN7O5S/c1-24(2)53-32-11-6-26(31(49)21-47-42-13-14-43-47)20-30(32)48-33(44-29-5-3-4-25(12-19-54-41)35(29)36(48)51)22-45-15-17-46(18-16-45)34(50)23-52-28-9-7-27(8-10-28)37(38,39)40/h3-11,13-14,20,24H,15-18,21-23H2,1-2H3.

What are the key properties of 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite?

2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite has a molecular weight of 871.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 176673055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).