methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate

C27H24ClNO3S — CID 20942126

IUPACmethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(Cl)cc2)nc2ccccc2c1OCc1cc(C)ccc1C
InChIInChI=1S/C27H24ClNO3S/c1-17-8-9-18(2)20(14-17)15-32-25-22-6-4-5-7-23(22)29-26(24(25)27(30)31-3)33-16-19-10-12-21(28)13-11-19/h4-14H,15-16H2,1-3H3
InChIKeyVJXIFKOQMMQCLE-UHFFFAOYSA-N
MW478.01 g/mol
LogP7.16
Rot. Bonds7

About methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate

methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate (PubChem CID 20942126) has the molecular formula C27H24ClNO3S and a molecular weight of 478.01 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
PubChem CID20942126
Molecular FormulaC27H24ClNO3S
Molecular Weight478.01 g/mol
Exact Mass477.12
IUPAC Namemethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(Cl)cc2)nc2ccccc2c1OCc1cc(C)ccc1C
InChIInChI=1S/C27H24ClNO3S/c1-17-8-9-18(2)20(14-17)15-32-25-22-6-4-5-7-23(22)29-26(24(25)27(30)31-3)33-16-19-10-12-21(28)13-11-19/h4-14H,15-16H2,1-3H3
InChIKeyVJXIFKOQMMQCLE-UHFFFAOYSA-N
XLogP7.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 22425499
methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942066
methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 22425504
methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942084
methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942058
methyl 4-[(2-chloro-4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942109
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942141
methyl 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942137
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 46507625
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
methyl 7-[(4-chlorophenyl)methoxy]-5-methylsulfanylthieno[3,2-b]pyridine-6-carboxylate
CID 22425412
methyl 4-chloro-2-methylsulfanylquinoline-3-carboxylate
CID 162691899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate (CID 20942126) is methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate is COC(=O)c1c(SCc2ccc(Cl)cc2)nc2ccccc2c1OCc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is VJXIFKOQMMQCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3S/c1-17-8-9-18(2)20(14-17)15-32-25-22-6-4-5-7-23(22)29-26(24(25)27(30)31-3)33-16-19-10-12-21(28)13-11-19/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate?
methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 478.01 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 20942126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).