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

C21H20N2O5S — CID 1153239

IUPAC4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-12-8-13-6-4-5-7-15(13)23-20(12)29-11-19(24)22-16-10-18(28-3)17(27-2)9-14(16)21(25)26/h4-10H,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDDPQVHBCDXRRBG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.99
Rot. Bonds7

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

4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 1153239) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID1153239
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-12-8-13-6-4-5-7-15(13)23-20(12)29-11-19(24)22-16-10-18(28-3)17(27-2)9-14(16)21(25)26/h4-10H,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDDPQVHBCDXRRBG-UHFFFAOYSA-N
XLogP3.99
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.99
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
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
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-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 1153239) is 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is COc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is DDPQVHBCDXRRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12-8-13-6-4-5-7-15(13)23-20(12)29-11-19(24)22-16-10-18(28-3)17(27-2)9-14(16)21(25)26/h4-10H,11H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-(3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1153239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).