4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

C19H16N2O3S — CID 22695352

IUPAC4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCc1cc(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C19H16N2O3S/c1-12-10-18(21-16-5-3-2-4-15(12)16)25-11-17(22)20-14-8-6-13(7-9-14)19(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyQBWLCEADQZCILH-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.97
Rot. Bonds5

About 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 22695352) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID22695352
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCc1cc(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C19H16N2O3S/c1-12-10-18(21-16-5-3-2-4-15(12)16)25-11-17(22)20-14-8-6-13(7-9-14)19(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyQBWLCEADQZCILH-UHFFFAOYSA-N
XLogP3.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 2401714
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5034835
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
N-ethyl-3-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzamide
CID 25408330
N-(3-cyanophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4798917
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
N-(2,6-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 9107262
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4691292
2-[2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 1373327

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 22695352) is 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is Cc1cc(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2ccccc12.
What is the InChIKey of 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is QBWLCEADQZCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-10-18(21-16-5-3-2-4-15(12)16)25-11-17(22)20-14-8-6-13(7-9-14)19(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 352.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22695352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).