methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate

C21H20N2O4S — CID 53113000

IUPACmethyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(SC)c2)c2cc(C)ccc2n1
InChIInChI=1S/C21H20N2O4S/c1-13-7-8-17-16(9-13)19(11-18(23-17)21(25)26-2)27-12-20(24)22-14-5-4-6-15(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyRQYGCSLVODOITI-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.07
Rot. Bonds6

About methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate

methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate (PubChem CID 53113000) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate
PubChem CID53113000
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(SC)c2)c2cc(C)ccc2n1
InChIInChI=1S/C21H20N2O4S/c1-13-7-8-17-16(9-13)19(11-18(23-17)21(25)26-2)27-12-20(24)22-14-5-4-6-15(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyRQYGCSLVODOITI-UHFFFAOYSA-N
XLogP4.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53002897
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112999
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112980
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 837829
methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
2-[2-(4-methoxyphenyl)quinolin-4-yl]oxy-N-(3-methylsulfanylphenyl)acetamide
CID 46298622
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
methyl 4-[2-(3-chloroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53002397
methyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53112938
methyl 4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53043317

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The IUPAC name of methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate (CID 53113000) is methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2cccc(SC)c2)c2cc(C)ccc2n1.
What is the InChIKey of methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The InChIKey is RQYGCSLVODOITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-7-8-17-16(9-13)19(11-18(23-17)21(25)26-2)27-12-20(24)22-14-5-4-6-15(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate?
methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate is sourced from PubChem (CID 53113000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).