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

C15H14N2O3S — CID 651177

IUPACethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C15H14N2O3S/c1-3-20-14(18)9-21-15-11(8-16)6-10-4-5-12(19-2)7-13(10)17-15/h4-7H,3,9H2,1-2H3
InChIKeyOGNUBOJENHRFOZ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.77
Rot. Bonds5

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

ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate (PubChem CID 651177) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
PubChem CID651177
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Nameethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C15H14N2O3S/c1-3-20-14(18)9-21-15-11(8-16)6-10-4-5-12(19-2)7-13(10)17-15/h4-7H,3,9H2,1-2H3
InChIKeyOGNUBOJENHRFOZ-UHFFFAOYSA-N
XLogP2.77
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate (CID 651177) is ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
The InChIKey is OGNUBOJENHRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-20-14(18)9-21-15-11(8-16)6-10-4-5-12(19-2)7-13(10)17-15/h4-7H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate?
ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate has a molecular weight of 302.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 651177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).