methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate

C15H14N2O2S — CID 648917

IUPACmethyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C15H14N2O2S/c1-9-4-10(2)12-6-11(7-16)15(17-13(12)5-9)20-8-14(18)19-3/h4-6H,8H2,1-3H3
InChIKeyZKPARJRYOCRTBT-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.99
Rot. Bonds3

About methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate

methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate (PubChem CID 648917) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate
PubChem CID648917
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C15H14N2O2S/c1-9-4-10(2)12-6-11(7-16)15(17-13(12)5-9)20-8-14(18)19-3/h4-6H,8H2,1-3H3
InChIKeyZKPARJRYOCRTBT-UHFFFAOYSA-N
XLogP2.99
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate (CID 648917) is methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N.
What is the InChIKey of methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate?
The InChIKey is ZKPARJRYOCRTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-4-10(2)12-6-11(7-16)15(17-13(12)5-9)20-8-14(18)19-3/h4-6H,8H2,1-3H3.
What are the key properties of methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate has a molecular weight of 286.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 648917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).