ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate

C18H15N3O3S — CID 14852394

IUPACethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2cccs2)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-7-3-4-8-21(14)17(22)13(10-19)16(15)20-11-12-6-5-9-25-12/h3-9,20H,2,11H2,1H3
InChIKeyOZWWLMCJXVIHNX-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.02
Rot. Bonds5

About ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate

ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate (PubChem CID 14852394) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
PubChem CID14852394
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Nameethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2cccs2)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-7-3-4-8-21(14)17(22)13(10-19)16(15)20-11-12-6-5-9-25-12/h3-9,20H,2,11H2,1H3
InChIKeyOZWWLMCJXVIHNX-UHFFFAOYSA-N
XLogP3.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Oxo-1-(thiophen-2-ylmethyl)-4-(4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-yl)-1,2-dihydropyridine-3-carbonitrile
CID 145714103
ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
Ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate
CID 14852395
Ethyl 3-cyano-4-oxo-2-(2-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 14852396
Ethyl 3-cyano-4-oxo-2-(2-thiophen-3-ylethylamino)quinolizine-1-carboxylate
CID 14852397
Ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
CID 118050692
ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate
CID 143011000
Ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
CID 174986884
Ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3299221
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8677408
ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8677409

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate?
The IUPAC name of ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate (CID 14852394) is ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate is CCOC(=O)c1c(NCc2cccs2)c(C#N)c(=O)n2ccccc12.
What is the InChIKey of ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate?
The InChIKey is OZWWLMCJXVIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-7-3-4-8-21(14)17(22)13(10-19)16(15)20-11-12-6-5-9-25-12/h3-9,20H,2,11H2,1H3.
What are the key properties of ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate?
ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate is sourced from PubChem (CID 14852394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).