2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid

C19H17NO3S — CID 46302924

IUPAC2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc2c(C)cc(SCc3ccccc3C(=O)O)nc12
InChIInChI=1S/C19H17NO3S/c1-12-10-17(20-18-14(12)8-5-9-16(18)23-2)24-11-13-6-3-4-7-15(13)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyJTWFOWUGGKRZBA-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.54
Rot. Bonds5

About 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid

2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 46302924) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID46302924
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc2c(C)cc(SCc3ccccc3C(=O)O)nc12
InChIInChI=1S/C19H17NO3S/c1-12-10-17(20-18-14(12)8-5-9-16(18)23-2)24-11-13-6-3-4-7-15(13)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyJTWFOWUGGKRZBA-UHFFFAOYSA-N
XLogP4.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
N-benzyl-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 22695408
2-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-4-methylquinoline
CID 46302813
8-methoxy-4-methyl-2-[(3-methylphenyl)methylsulfanyl]quinoline
CID 46302811
N-(2-ethyl-6-methylphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302871
2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile
CID 22695403
1-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylethanone
CID 46302921
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 46302853
N-(2-ethoxyphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302952
3-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 46302888
N-[4-[2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide
CID 46302890
N-(2,4-dichlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302825

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid (CID 46302924) is 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid is COc1cccc2c(C)cc(SCc3ccccc3C(=O)O)nc12.
What is the InChIKey of 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JTWFOWUGGKRZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-12-10-17(20-18-14(12)8-5-9-16(18)23-2)24-11-13-6-3-4-7-15(13)19(21)22/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid?
2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 46302924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).