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

C14H12N2O3S — CID 656385

IUPACmethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C14H12N2O3S/c1-18-11-4-3-9-5-10(7-15)14(16-12(9)6-11)20-8-13(17)19-2/h3-6H,8H2,1-2H3
InChIKeyVQCJKHVVHKVDCH-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.38
Rot. Bonds4

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

methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate (PubChem CID 656385) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
PubChem CID656385
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Namemethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C14H12N2O3S/c1-18-11-4-3-9-5-10(7-15)14(16-12(9)6-11)20-8-13(17)19-2/h3-6H,8H2,1-2H3
InChIKeyVQCJKHVVHKVDCH-UHFFFAOYSA-N
XLogP2.38
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate (CID 656385) is methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2cc(OC)ccc2cc1C#N.
What is the InChIKey of methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The InChIKey is VQCJKHVVHKVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-18-11-4-3-9-5-10(7-15)14(16-12(9)6-11)20-8-13(17)19-2/h3-6H,8H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate has a molecular weight of 288.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 656385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).