methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C22H22N2O3S — CID 46302735

IUPACmethyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C22H22N2O3S/c1-13-9-15(3)21-17(10-13)14(2)11-20(24-21)28-12-19(25)23-18-8-6-5-7-16(18)22(26)27-4/h5-11H,12H2,1-4H3,(H,23,25)
InChIKeyAIUDBBUVWGFJMV-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.68
Rot. Bonds5

About methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 46302735) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID46302735
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C22H22N2O3S/c1-13-9-15(3)21-17(10-13)14(2)11-20(24-21)28-12-19(25)23-18-8-6-5-7-16(18)22(26)27-4/h5-11H,12H2,1-4H3,(H,23,25)
InChIKeyAIUDBBUVWGFJMV-UHFFFAOYSA-N
XLogP4.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-naphthalen-2-yl-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40612518
N-(4-acetamidophenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40605922
N-(2-chlorophenyl)-2-[methyl-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]acetamide
CID 2443834
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40529800
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
N-[(3,4-dimethoxyphenyl)methyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 4852619
2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 860358
N-[(2S)-butan-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2582039
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
N-(2-ethoxyphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302952
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 46302735) is methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1.
What is the InChIKey of methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is AIUDBBUVWGFJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13-9-15(3)21-17(10-13)14(2)11-20(24-21)28-12-19(25)23-18-8-6-5-7-16(18)22(26)27-4/h5-11H,12H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46302735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).