methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate

C14H12N2O2S — CID 654307

IUPACmethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIInChI=1S/C14H12N2O2S/c1-9-3-4-10-6-11(7-15)14(16-12(10)5-9)19-8-13(17)18-2/h3-6H,8H2,1-2H3
InChIKeyJDQNOEQHJFRTMF-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate

methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate (PubChem CID 654307) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
PubChem CID654307
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIInChI=1S/C14H12N2O2S/c1-9-3-4-10-6-11(7-15)14(16-12(10)5-9)19-8-13(17)18-2/h3-6H,8H2,1-2H3
InChIKeyJDQNOEQHJFRTMF-UHFFFAOYSA-N
XLogP2.68
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
CID 864543
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
7-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865691
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate (CID 654307) is methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2cc(C)ccc2cc1C#N.
What is the InChIKey of methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is JDQNOEQHJFRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-3-4-10-6-11(7-15)14(16-12(10)5-9)19-8-13(17)18-2/h3-6H,8H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 272.33 g/mol, XLogP of 2.68, 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-7-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 654307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).