ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate

C17H16N2O3S — CID 19843302

IUPACethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
SMILESC=C(C)CSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)14-13-7-5-6-8-19(13)16(20)12(9-18)15(14)23-10-11(2)3/h5-8H,2,4,10H2,1,3H3
InChIKeyBROYPBRDEASJQS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.02
Rot. Bonds5

About ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate

ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate (PubChem CID 19843302) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
PubChem CID19843302
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
SMILESC=C(C)CSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)14-13-7-5-6-8-19(13)16(20)12(9-18)15(14)23-10-11(2)3/h5-8H,2,4,10H2,1,3H3
InChIKeyBROYPBRDEASJQS-UHFFFAOYSA-N
XLogP3.02
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 19843299
butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055682
ethyl 3-cyano-2-[(1,2-diethylpyrazolidin-4-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 14551503
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 3-cyano-4-oxo-2-(pyridin-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852386
ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
ethyl 3-cyano-2-[methyl-(6-methylpyrazin-2-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 56623522
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
ethyl 3-cyano-2-(1H-imidazol-2-ylmethylamino)-4-oxoquinolizine-1-carboxylate
CID 14852403
ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate
CID 56614968
1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
CID 14373129
cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055648

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate (CID 19843302) is ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate is C=C(C)CSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC.
What is the InChIKey of ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate?
The InChIKey is BROYPBRDEASJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-4-22-17(21)14-13-7-5-6-8-19(13)16(20)12(9-18)15(14)23-10-11(2)3/h5-8H,2,4,10H2,1,3H3.
What are the key properties of ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate?
ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 19843302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).