ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

C28H28FN3O4S — CID 143011212

About ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 143011212) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 143011212
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
• SMILES: C=C/C=c1/c(N2CCN(C(=O)c3cccs3)CC2)c(C(=O)OCC)c(=O)n(Cc2ccc(F)cc2)c1=C
• InChI: InChI=1S/C28H28FN3O4S/c1-4-7-22-19(3)32(18-20-9-11-21(29)12-10-20)27(34)24(28(35)36-5-2)25(22)30-13-15-31(16-14-30)26(33)23-8-6-17-37-23/h4,6-12,17H,1,3,5,13-16,18H2,2H3/b22-7+
• InChIKey: SLQQUBBAPVRWRK-QPJQQBGISA-N
• XLogP: 2.61
• TPSA: 71.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (CID 143011212) is ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is C=C/C=c1/c(N2CCN(C(=O)c3cccs3)CC2)c(C(=O)OCC)c(=O)n(Cc2ccc(F)cc2)c1=C.

What is the InChIKey of ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is SLQQUBBAPVRWRK-QPJQQBGISA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-4-7-22-19(3)32(18-20-9-11-21(29)12-10-20)27(34)24(28(35)36-5-2)25(22)30-13-15-31(16-14-30)26(33)23-8-6-17-37-23/h4,6-12,17H,1,3,5,13-16,18H2,2H3/b22-7+.

What are the key properties of ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?

ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).