methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate

C25H18ClF2NO3S — CID 20942141

IUPACmethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2c(F)cccc2Cl)nc2ccccc2c1OCc1ccccc1F
InChIInChI=1S/C25H18ClF2NO3S/c1-31-25(30)22-23(32-13-15-7-2-4-10-19(15)27)16-8-3-5-12-21(16)29-24(22)33-14-17-18(26)9-6-11-20(17)28/h2-12H,13-14H2,1H3
InChIKeyRIQIJMZTHSQHFY-UHFFFAOYSA-N
MW485.94 g/mol
LogP6.82
Rot. Bonds7

About methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate

methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate (PubChem CID 20942141) has the molecular formula C25H18ClF2NO3S and a molecular weight of 485.94 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
PubChem CID20942141
Molecular FormulaC25H18ClF2NO3S
Molecular Weight485.94 g/mol
Exact Mass485.07
IUPAC Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2c(F)cccc2Cl)nc2ccccc2c1OCc1ccccc1F
InChIInChI=1S/C25H18ClF2NO3S/c1-31-25(30)22-23(32-13-15-7-2-4-10-19(15)27)16-8-3-5-12-21(16)29-24(22)33-14-17-18(26)9-6-11-20(17)28/h2-12H,13-14H2,1H3
InChIKeyRIQIJMZTHSQHFY-UHFFFAOYSA-N
XLogP6.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate (CID 20942141) is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate is COC(=O)c1c(SCc2c(F)cccc2Cl)nc2ccccc2c1OCc1ccccc1F.
What is the InChIKey of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is RIQIJMZTHSQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO3S/c1-31-25(30)22-23(32-13-15-7-2-4-10-19(15)27)16-8-3-5-12-21(16)29-24(22)33-14-17-18(26)9-6-11-20(17)28/h2-12H,13-14H2,1H3.
What are the key properties of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate?
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 485.94 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 20942141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).