methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate

C19H17NO2S — CID 4543518

IUPACmethyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-11-18(20-17-6-4-3-5-16(13)17)23-12-14-7-9-15(10-8-14)19(21)22-2/h3-11H,12H2,1-2H3
InChIKeyRIGCZTFOUFXTAG-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.62
Rot. Bonds4

About methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate (PubChem CID 4543518) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
PubChem CID4543518
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Namemethyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-11-18(20-17-6-4-3-5-16(13)17)23-12-14-7-9-15(10-8-14)19(21)22-2/h3-11H,12H2,1-2H3
InChIKeyRIGCZTFOUFXTAG-UHFFFAOYSA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
CID 22282550
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175247
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
methyl 4-[(4-chloroquinolin-2-yl)methyl]benzoate
CID 10543090
4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 22695352
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
CID 4092252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate (CID 4543518) is methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)cc1.
What is the InChIKey of methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is RIGCZTFOUFXTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-11-18(20-17-6-4-3-5-16(13)17)23-12-14-7-9-15(10-8-14)19(21)22-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 323.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 4543518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).