ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate

C33H40N6O6S — CID 154402718

About ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 154402718) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate
• PubChem CID: 154402718
• Molecular Formula: C33H40N6O6S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.27
• IUPAC Name: ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)OCC)cc5)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C33H40N6O6S/c1-5-8-29-34-23(4)31-33(41)35-32(36-39(29)31)27-21-26(14-15-28(27)44-6-2)46(42,43)38-19-17-37(18-20-38)22-25-11-9-24(10-12-25)13-16-30(40)45-7-3/h9-16,21H,5-8,17-20,22H2,1-4H3,(H,35,36,41)/b16-13+
• InChIKey: ALNAZFHSAQKVLF-DTQAZKPQSA-N
• XLogP: 3.83
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate (CID 154402718) is ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)OCC)cc5)CC4)ccc3OCC)nn12.

What is the InChIKey of ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate?

The InChIKey is ALNAZFHSAQKVLF-DTQAZKPQSA-N. The full InChI is InChI=1S/C33H40N6O6S/c1-5-8-29-34-23(4)31-33(41)35-32(36-39(29)31)27-21-26(14-15-28(27)44-6-2)46(42,43)38-19-17-37(18-20-38)22-25-11-9-24(10-12-25)13-16-30(40)45-7-3/h9-16,21H,5-8,17-20,22H2,1-4H3,(H,35,36,41)/b16-13+.

What are the key properties of ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 648.79 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 154402718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).