2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

C22H22N2O5S — CID 3207888

IUPAC2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-4-13-9-14-7-5-6-8-16(14)24-21(13)30-12-20(25)23-17-11-19(29-3)18(28-2)10-15(17)22(26)27/h5-11H,4,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyYWVAYGMXZUMNPE-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.24
Rot. Bonds8

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

2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 3207888) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID3207888
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-4-13-9-14-7-5-6-8-16(14)24-21(13)30-12-20(25)23-17-11-19(29-3)18(28-2)10-15(17)22(26)27/h5-11H,4,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyYWVAYGMXZUMNPE-UHFFFAOYSA-N
XLogP4.24
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 3208029
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-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (CID 3207888) is 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is YWVAYGMXZUMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-13-9-14-7-5-6-8-16(14)24-21(13)30-12-20(25)23-17-11-19(29-3)18(28-2)10-15(17)22(26)27/h5-11H,4,12H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 3207888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).