butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

C16H16N2O3S — CID 15055682

IUPACbutan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCCC(C)OC(=O)c1c(SC)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C16H16N2O3S/c1-4-10(2)21-16(20)13-12-7-5-6-8-18(12)15(19)11(9-17)14(13)22-3/h5-8,10H,4H2,1-3H3
InChIKeyYUDIFYNTRPQUTK-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.85
Rot. Bonds4

About butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (PubChem CID 15055682) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
PubChem CID15055682
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namebutan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCCC(C)OC(=O)c1c(SC)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C16H16N2O3S/c1-4-10(2)21-16(20)13-12-7-5-6-8-18(12)15(19)11(9-17)14(13)22-3/h5-8,10H,4H2,1-3H3
InChIKeyYUDIFYNTRPQUTK-UHFFFAOYSA-N
XLogP2.85
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 19843299
1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
CID 14373129
3-cyano-N-cyclohexyl-2-methylsulfanyl-4-oxo-N-propan-2-ylquinolizine-1-carboxamide
CID 14373100
2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile
CID 14373111
ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
CID 19843302
cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055648
3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055703
ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
ethyl 3-cyano-2-[(1,2-diethylpyrazolidin-4-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 14551503
ethyl 3-cyano-4-oxo-2-(pyridin-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852386
ethyl 3-cyano-2-[methyl-(6-methylpyrazin-2-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 56623522
ethyl 3-cyano-2-(1H-imidazol-2-ylmethylamino)-4-oxoquinolizine-1-carboxylate
CID 14852403

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The IUPAC name of butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (CID 15055682) is butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is CCC(C)OC(=O)c1c(SC)c(C#N)c(=O)n2ccccc12.
What is the InChIKey of butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The InChIKey is YUDIFYNTRPQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-4-10(2)21-16(20)13-12-7-5-6-8-18(12)15(19)11(9-17)14(13)22-3/h5-8,10H,4H2,1-3H3.
What are the key properties of butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 15055682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).