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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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).