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

C18H15N3O3S — CID 14852395

IUPACethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2ccsc2)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-5-3-4-7-21(14)17(22)13(9-19)16(15)20-10-12-6-8-25-11-12/h3-8,11,20H,2,10H2,1H3
InChIKeyIFVTVDCOHQPCLT-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate (PubChem CID 14852395) 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-3-ylmethylamino)quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate
PubChem CID14852395
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Nameethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2ccsc2)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-5-3-4-7-21(14)17(22)13(9-19)16(15)20-10-12-6-8-25-11-12/h3-8,11,20H,2,10H2,1H3
InChIKeyIFVTVDCOHQPCLT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate?
The IUPAC name of ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate (CID 14852395) is ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate is CCOC(=O)c1c(NCc2ccsc2)c(C#N)c(=O)n2ccccc12.
What is the InChIKey of ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate?
The InChIKey is IFVTVDCOHQPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-24-18(23)15-14-5-3-4-7-21(14)17(22)13(9-19)16(15)20-10-12-6-8-25-11-12/h3-8,11,20H,2,10H2,1H3.
What are the key properties of ethyl 3-cyano-4-oxo-2-(thiophen-3-ylmethylamino)quinolizine-1-carboxylate?
ethyl 3-cyano-4-oxo-2-(thiophen-3-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-3-ylmethylamino)quinolizine-1-carboxylate is sourced from PubChem (CID 14852395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).