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

C20H18N2O3S — CID 4791146

IUPAC4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
SMILESCc1cc(SCC(=O)NCc2ccc(C(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C20H18N2O3S/c1-13-10-19(22-17-5-3-2-4-16(13)17)26-12-18(23)21-11-14-6-8-15(9-7-14)20(24)25/h2-10H,11-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyAOPMEHBTZMUDHW-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.65
Rot. Bonds6

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

4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid (PubChem CID 4791146) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
PubChem CID4791146
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
SMILESCc1cc(SCC(=O)NCc2ccc(C(=O)O)cc2)nc2ccccc12
InChIInChI=1S/C20H18N2O3S/c1-13-10-19(22-17-5-3-2-4-16(13)17)26-12-18(23)21-11-14-6-8-15(9-7-14)20(24)25/h2-10H,11-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyAOPMEHBTZMUDHW-UHFFFAOYSA-N
XLogP3.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 22695352
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2523123
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
2-(4-methylquinolin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2488351
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4683672
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
N-(2,6-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 9107262
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid (CID 4791146) is 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid is Cc1cc(SCC(=O)NCc2ccc(C(=O)O)cc2)nc2ccccc12.
What is the InChIKey of 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid?
The InChIKey is AOPMEHBTZMUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-10-19(22-17-5-3-2-4-16(13)17)26-12-18(23)21-11-14-6-8-15(9-7-14)20(24)25/h2-10H,11-12H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid?
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.65, 6 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]methyl]benzoic acid is sourced from PubChem (CID 4791146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).