[4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

C80H66F4N12O9S4 — CID 159109980

About [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

[4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (PubChem CID 159109980) has the molecular formula C80H66F4N12O9S4 and a molecular weight of 1543.74 g/mol. Its IUPAC name is [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
• PubChem CID: 159109980
• Molecular Formula: C80H66F4N12O9S4
• Molecular Weight: 1543.74 g/mol
• Exact Mass: 1542.39
• IUPAC Name: [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
• SMILES: CC(=O)Oc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O.N#Cc1c(N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
• InChI: InChI=1S/C28H24N4O4S.C27H21F3N4O2S.C25H21FN4O3S2/c1-19(33)36-21-10-8-20(9-11-21)18-32-24-6-3-2-5-22(24)26(23(17-29)27(32)34)30-12-14-31(15-13-30)28(35)25-7-4-16-37-25;28-27(29,30)19-9-7-18(8-10-19)17-34-22-5-2-1-4-20(22)24(21(16-31)25(34)35)32-11-13-33(14-12-32)26(36)23-6-3-15-37-23;26-19-9-7-18(8-10-19)17-30-22-5-2-1-4-20(22)24(21(16-27)25(30)31)28-11-13-29(14-12-28)35(32,33)23-6-3-15-34-23/h2-11,16H,12-15,18H2,1H3;1-10,15H,11-14,17H2;1-10,15H,11-14,17H2
• InChIKey: KEJFQJTYYXGOKT-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 251.39 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.74
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?

The IUPAC name of [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (CID 159109980) is [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.

What is the SMILES notation for [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?

The canonical SMILES for [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is CC(=O)Oc1ccc(Cn2c(=O)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O.N#Cc1c(N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.

What is the InChIKey of [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?

The InChIKey is KEJFQJTYYXGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S.C27H21F3N4O2S.C25H21FN4O3S2/c1-19(33)36-21-10-8-20(9-11-21)18-32-24-6-3-2-5-22(24)26(23(17-29)27(32)34)30-12-14-31(15-13-30)28(35)25-7-4-16-37-25;28-27(29,30)19-9-7-18(8-10-19)17-34-22-5-2-1-4-20(22)24(21(16-31)25(34)35)32-11-13-33(14-12-32)26(36)23-6-3-15-37-23;26-19-9-7-18(8-10-19)17-30-22-5-2-1-4-20(22)24(21(16-27)25(30)31)28-11-13-29(14-12-28)35(32,33)23-6-3-15-34-23/h2-11,16H,12-15,18H2,1H3;1-10,15H,11-14,17H2;1-10,15H,11-14,17H2.

What are the key properties of [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?

[4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile has a molecular weight of 1543.74 g/mol, XLogP of 12.47, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 159109980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).