2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

C14H9Cl3N2O3S — CID 19843299

IUPAC2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl3N2O3S/c1-23-11-8(6-18)12(20)19-5-3-2-4-9(19)10(11)13(21)22-7-14(15,16)17/h2-5H,7H2,1H3
InChIKeySMKBMQNLJODCHU-UHFFFAOYSA-N
MW391.66 g/mol
LogP3.42
Rot. Bonds3

About 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (PubChem CID 19843299) has the molecular formula C14H9Cl3N2O3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
PubChem CID19843299
Molecular FormulaC14H9Cl3N2O3S
Molecular Weight391.66 g/mol
Exact Mass389.94
IUPAC Name2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl3N2O3S/c1-23-11-8(6-18)12(20)19-5-3-2-4-9(19)10(11)13(21)22-7-14(15,16)17/h2-5H,7H2,1H3
InChIKeySMKBMQNLJODCHU-UHFFFAOYSA-N
XLogP3.42
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (CID 19843299) is 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is CSc1c(C#N)c(=O)n2ccccc2c1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The InChIKey is SMKBMQNLJODCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O3S/c1-23-11-8(6-18)12(20)19-5-3-2-4-9(19)10(11)13(21)22-7-14(15,16)17/h2-5H,7H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate has a molecular weight of 391.66 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 19843299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).