ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate

C17H21NO3S — CID 3168484

IUPACethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12
InChIInChI=1S/C17H21NO3S/c1-5-15(17(19)21-6-2)22-16-9-11(3)18-14-8-7-12(20-4)10-13(14)16/h7-10,15H,5-6H2,1-4H3
InChIKeyFMWVPFGUKCGOAF-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate

ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate (PubChem CID 3168484) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate
PubChem CID3168484
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nameethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12
InChIInChI=1S/C17H21NO3S/c1-5-15(17(19)21-6-2)22-16-9-11(3)18-14-8-7-12(20-4)10-13(14)16/h7-10,15H,5-6H2,1-4H3
InChIKeyFMWVPFGUKCGOAF-UHFFFAOYSA-N
XLogP3.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate (CID 3168484) is ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12.
What is the InChIKey of ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate?
The InChIKey is FMWVPFGUKCGOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-5-15(17(19)21-6-2)22-16-9-11(3)18-14-8-7-12(20-4)10-13(14)16/h7-10,15H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate?
ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate has a molecular weight of 319.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate is sourced from PubChem (CID 3168484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).