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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Related Compounds

2-[(4-Methylquinolin-2-yl)sulfanyl]acetic acid
CID 753840
Ethyl 2-quinolin-2-ylsulfanylacetate
CID 737004
Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
CID 2939635
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
3-(4-Methylquinolin-2-yl)sulfanyloxolan-2-one
CID 4546463
3-((4,8-Dimethylquinolin-2-yl)thio)propanoic acid
CID 744542
(Quinolin-2-ylsulfanyl)-acetic acid
CID 408543
(3,7-Dimethyl-quinolin-2-ylsulfanyl)-acetonitrile
CID 649377
(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 649380
4-(3-Cyano-6-methyl-quinolin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 653094
(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 654307
3-(4-Methylquinolin-2-yl)sulfanylpropanoic acid
CID 660003

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).