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

C27H25NO3S — CID 20942066

IUPACmethyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1ccc(C)cc1
InChIInChI=1S/C27H25NO3S/c1-18-11-13-20(14-12-18)16-31-25-22-9-4-5-10-23(22)28-26(24(25)27(29)30-3)32-17-21-8-6-7-19(2)15-21/h4-15H,16-17H2,1-3H3
InChIKeyLMDHFKFWBLAPKT-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.51
Rot. Bonds7

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

methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate (PubChem CID 20942066) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
PubChem CID20942066
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Namemethyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1ccc(C)cc1
InChIInChI=1S/C27H25NO3S/c1-18-11-13-20(14-12-18)16-31-25-22-9-4-5-10-23(22)28-26(24(25)27(29)30-3)32-17-21-8-6-7-19(2)15-21/h4-15H,16-17H2,1-3H3
InChIKeyLMDHFKFWBLAPKT-UHFFFAOYSA-N
XLogP6.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942084
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 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942137
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 22425499
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
2-methyl-4-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 112774837
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 46507625
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
2-[(3-methylphenyl)methylsulfanyl]-N-[(2-phenylmethoxy-4-pyridinyl)methyl]acetamide
CID 55707046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate (CID 20942066) is methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate is COC(=O)c1c(SCc2cccc(C)c2)nc2ccccc2c1OCc1ccc(C)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
The InChIKey is LMDHFKFWBLAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-18-11-13-20(14-12-18)16-31-25-22-9-4-5-10-23(22)28-26(24(25)27(29)30-3)32-17-21-8-6-7-19(2)15-21/h4-15H,16-17H2,1-3H3.
What are the key properties of methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate?
methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 20942066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).