methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

C20H19NO3S — CID 38514570

IUPACmethyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2cccc(OC)c2)nc2ccccc2c1C
InChIInChI=1S/C20H19NO3S/c1-13-16-9-4-5-10-17(16)21-18(19(13)20(22)24-3)12-25-15-8-6-7-14(11-15)23-2/h4-11H,12H2,1-3H3
InChIKeyOFBXVUXPHBZIQI-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.63
Rot. Bonds5

About methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (PubChem CID 38514570) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
PubChem CID38514570
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Namemethyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2cccc(OC)c2)nc2ccccc2c1C
InChIInChI=1S/C20H19NO3S/c1-13-16-9-4-5-10-17(16)21-18(19(13)20(22)24-3)12-25-15-8-6-7-14(11-15)23-2/h4-11H,12H2,1-3H3
InChIKeyOFBXVUXPHBZIQI-UHFFFAOYSA-N
XLogP4.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8601352
methyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8520649
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30344284
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
methyl 2-[[2-(2-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 18225715
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 9128687
5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (CID 38514570) is methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is COC(=O)c1c(CSc2cccc(OC)c2)nc2ccccc2c1C.
What is the InChIKey of methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is OFBXVUXPHBZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13-16-9-4-5-10-17(16)21-18(19(13)20(22)24-3)12-25-15-8-6-7-14(11-15)23-2/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 38514570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).