cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

C18H16N2O3S — CID 15055648

IUPACcyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)OC1C=CCCC1
InChIInChI=1S/C18H16N2O3S/c1-24-16-13(11-19)17(21)20-10-6-5-9-14(20)15(16)18(22)23-12-7-3-2-4-8-12/h3,5-7,9-10,12H,2,4,8H2,1H3
InChIKeyBCJXUCPUFWMEMT-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.16
Rot. Bonds3

About cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (PubChem CID 15055648) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
PubChem CID15055648
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namecyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)OC1C=CCCC1
InChIInChI=1S/C18H16N2O3S/c1-24-16-13(11-19)17(21)20-10-6-5-9-14(20)15(16)18(22)23-12-7-3-2-4-8-12/h3,5-7,9-10,12H,2,4,8H2,1H3
InChIKeyBCJXUCPUFWMEMT-UHFFFAOYSA-N
XLogP3.16
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The IUPAC name of cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (CID 15055648) is cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is CSc1c(C#N)c(=O)n2ccccc2c1C(=O)OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The InChIKey is BCJXUCPUFWMEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-24-16-13(11-19)17(21)20-10-6-5-9-14(20)15(16)18(22)23-12-7-3-2-4-8-12/h3,5-7,9-10,12H,2,4,8H2,1H3.
What are the key properties of cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 15055648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).