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

C26H22FNO3S — CID 20942058

IUPACmethyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1ccccc1F
InChIInChI=1S/C26H22FNO3S/c1-17-9-3-4-11-19(17)16-32-25-23(26(29)30-2)24(20-12-6-8-14-22(20)28-25)31-15-18-10-5-7-13-21(18)27/h3-14H,15-16H2,1-2H3
InChIKeyGRTLWRZJKUQACO-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.34
Rot. Bonds7

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

methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate (PubChem CID 20942058) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
PubChem CID20942058
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1ccccc1F
InChIInChI=1S/C26H22FNO3S/c1-17-9-3-4-11-19(17)16-32-25-23(26(29)30-2)24(20-12-6-8-14-22(20)28-25)31-15-18-10-5-7-13-21(18)27/h3-14H,15-16H2,1-2H3
InChIKeyGRTLWRZJKUQACO-UHFFFAOYSA-N
XLogP6.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942141
methyl 4-[(2-chloro-4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942109
methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
CID 20942126
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 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 22425499
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-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942066
methyl 4-chloro-2-methylsulfanylquinoline-3-carboxylate
CID 162691899
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate (CID 20942058) is methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate is COC(=O)c1c(SCc2ccccc2C)nc2ccccc2c1OCc1ccccc1F.
What is the InChIKey of methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The InChIKey is GRTLWRZJKUQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-17-9-3-4-11-19(17)16-32-25-23(26(29)30-2)24(20-12-6-8-14-22(20)28-25)31-15-18-10-5-7-13-21(18)27/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 20942058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).