ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate

C16H13NO3S — CID 138971000

IUPACethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)cc(=O)n2ccccc12
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)15-11(13-7-5-9-21-13)10-14(18)17-8-4-3-6-12(15)17/h3-10H,2H2,1H3
InChIKeyYNIXQZJTHZZQTA-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.20
Rot. Bonds3

About ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate

ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate (PubChem CID 138971000) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate
PubChem CID138971000
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)cc(=O)n2ccccc12
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)15-11(13-7-5-9-21-13)10-14(18)17-8-4-3-6-12(15)17/h3-10H,2H2,1H3
InChIKeyYNIXQZJTHZZQTA-UHFFFAOYSA-N
XLogP3.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 10-methyl-6-oxobenzo[a]quinolizine-7-carboxylate
CID 142738035
ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
diethyl 3-(5-acetylthiophen-2-yl)indolizine-1,2-dicarboxylate
CID 102234862
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-[(7-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 84567650
2-methyl-4-oxoquinolizine-1-carboxylic acid;hydrochloride
CID 140972678
ethyl 2-[(2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 861262
ethyl 3-(2-methylprop-2-enoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56644234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate (CID 138971000) is ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate is CCOC(=O)c1c(-c2cccs2)cc(=O)n2ccccc12.
What is the InChIKey of ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate?
The InChIKey is YNIXQZJTHZZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-20-16(19)15-11(13-7-5-9-21-13)10-14(18)17-8-4-3-6-12(15)17/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate?
ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate is sourced from PubChem (CID 138971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).