2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

C23H24N2O6S — CID 3208029

IUPAC2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C23H24N2O6S/c1-5-13-8-14-9-15(29-2)6-7-17(14)25-22(13)32-12-21(26)24-18-11-20(31-4)19(30-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyLNTRNUWHIUPCHY-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.25
Rot. Bonds9

About 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 3208029) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID3208029
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C23H24N2O6S/c1-5-13-8-14-9-15(29-2)6-7-17(14)25-22(13)32-12-21(26)24-18-11-20(31-4)19(30-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyLNTRNUWHIUPCHY-UHFFFAOYSA-N
XLogP4.25
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid with MolForge

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Related Compounds

7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 3162461
4,5-Dimethoxy-2-[2-(3-methyl-quinolin-2-ylsulfanyl)-acetylamino]-benzoic acid
CID 1153239
2-[[2-[(3,7-Dimethyl-2-quinolinyl)thio]-1-oxoethyl]amino]-4,5-dimethoxybenzoic acid
CID 1176122
4,5-Dimethoxy-2-[[1-oxo-2-[(3,5,8-trimethyl-2-quinolinyl)thio]ethyl]amino]benzoic acid
CID 1176185
4,5-Dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 1176219
Sdccgsbi-0660409.P001
CID 1190196
2-[[2-(3-Ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 1440415
[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2093985
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2483332
2-[2-(3-Ethyl-quinolin-2-ylsulfanyl)-acetylamino]-4,5-dimethoxy-benzoic acid
CID 3207888
Methyl 2-[(6-ethoxy-2-methylquinolin-4-yl)amino]-4,5-dimethoxybenzoate
CID 25022707
Methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
CID 24991468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (CID 3208029) is 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is LNTRNUWHIUPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-5-13-8-14-9-15(29-2)6-7-17(14)25-22(13)32-12-21(26)24-18-11-20(31-4)19(30-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 456.52 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 3208029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).