ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

C22H27N3O4S — CID 143011125

IUPACethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESC/C=c1/c(N2CCN(C(=O)c3cccs3)CC2)c(C(=O)OCC)c(=O)[nH]/c1=C/CC
InChIInChI=1S/C22H27N3O4S/c1-4-8-16-15(5-2)19(18(20(26)23-16)22(28)29-6-3)24-10-12-25(13-11-24)21(27)17-9-7-14-30-17/h5,7-9,14H,4,6,10-13H2,1-3H3,(H,23,26)/b15-5+,16-8+
InChIKeyXYJVXYCIODFHGG-TYKZURNYSA-N
MW429.54 g/mol
LogP1.57
Rot. Bonds5

About ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 143011125) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID143011125
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESC/C=c1/c(N2CCN(C(=O)c3cccs3)CC2)c(C(=O)OCC)c(=O)[nH]/c1=C/CC
InChIInChI=1S/C22H27N3O4S/c1-4-8-16-15(5-2)19(18(20(26)23-16)22(28)29-6-3)24-10-12-25(13-11-24)21(27)17-9-7-14-30-17/h5,7-9,14H,4,6,10-13H2,1-3H3,(H,23,26)/b15-5+,16-8+
InChIKeyXYJVXYCIODFHGG-TYKZURNYSA-N
XLogP1.57
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
CID 59699606
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
ethyl 2-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoate
CID 113080733
ethyl 1,6-dimethyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 160776504
ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 159752022
ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471014
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
CID 159885058
2-amino-2-methyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 79805632

Frequently Asked Questions

What is the IUPAC name of ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (CID 143011125) is ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is C/C=c1/c(N2CCN(C(=O)c3cccs3)CC2)c(C(=O)OCC)c(=O)[nH]/c1=C/CC.
What is the InChIKey of ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XYJVXYCIODFHGG-TYKZURNYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-8-16-15(5-2)19(18(20(26)23-16)22(28)29-6-3)24-10-12-25(13-11-24)21(27)17-9-7-14-30-17/h5,7-9,14H,4,6,10-13H2,1-3H3,(H,23,26)/b15-5+,16-8+.
What are the key properties of ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,6E)-5-ethylidene-2-oxo-6-propylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).