4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

C22H22N2O6S — CID 1176219

IUPAC4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1
InChIInChI=1S/C22H22N2O6S/c1-12-7-13-8-14(28-2)5-6-16(13)24-21(12)31-11-20(25)23-17-10-19(30-4)18(29-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyQBEHMLGYUMXETA-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.00
Rot. Bonds8

About 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 1176219) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID1176219
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1
InChIInChI=1S/C22H22N2O6S/c1-12-7-13-8-14(28-2)5-6-16(13)24-21(12)31-11-20(25)23-17-10-19(30-4)18(29-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyQBEHMLGYUMXETA-UHFFFAOYSA-N
XLogP4.00
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic 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
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
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 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 1176219) is 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is COc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1.
What is the InChIKey of 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is QBEHMLGYUMXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-12-7-13-8-14(28-2)5-6-16(13)24-21(12)31-11-20(25)23-17-10-19(30-4)18(29-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1176219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).