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

C15H14N2O2S — CID 649380

IUPACethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIInChI=1S/C15H14N2O2S/c1-3-19-14(18)9-20-15-12(8-16)7-11-5-4-10(2)6-13(11)17-15/h4-7H,3,9H2,1-2H3
InChIKeyXGFSMZXKICHIGP-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.07
Rot. Bonds4

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

ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate (PubChem CID 649380) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
PubChem CID649380
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Nameethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIInChI=1S/C15H14N2O2S/c1-3-19-14(18)9-20-15-12(8-16)7-11-5-4-10(2)6-13(11)17-15/h4-7H,3,9H2,1-2H3
InChIKeyXGFSMZXKICHIGP-UHFFFAOYSA-N
XLogP3.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate (CID 649380) is ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2cc(C)ccc2cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is XGFSMZXKICHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-19-14(18)9-20-15-12(8-16)7-11-5-4-10(2)6-13(11)17-15/h4-7H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate?
ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 286.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).