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

C30H29NO6S — CID 22425499

IUPACmethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3cc(C)ccc3C)nc3ccccc23)c1
InChIInChI=1S/C30H29NO6S/c1-18-10-11-19(2)22(14-18)17-38-28-26(30(33)36-5)27(23-8-6-7-9-24(23)31-28)37-16-21-15-20(29(32)35-4)12-13-25(21)34-3/h6-15H,16-17H2,1-5H3
InChIKeyDSLUXCDOOYPQHO-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.30
Rot. Bonds9

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

methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate (PubChem CID 22425499) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
PubChem CID22425499
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3cc(C)ccc3C)nc3ccccc23)c1
InChIInChI=1S/C30H29NO6S/c1-18-10-11-19(2)22(14-18)17-38-28-26(30(33)36-5)27(23-8-6-7-9-24(23)31-28)37-16-21-15-20(29(32)35-4)12-13-25(21)34-3/h6-15H,16-17H2,1-5H3
InChIKeyDSLUXCDOOYPQHO-UHFFFAOYSA-N
XLogP6.30
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
CID 20942126
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 46507625
methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942058
methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942084
methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942066
methyl 4-[(2-chloro-4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942109
methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 22425504
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-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866
(2-methoxy-5-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501206
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate (CID 22425499) is methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate is COC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3cc(C)ccc3C)nc3ccccc23)c1.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is DSLUXCDOOYPQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-18-10-11-19(2)22(14-18)17-38-28-26(30(33)36-5)27(23-8-6-7-9-24(23)31-28)37-16-21-15-20(29(32)35-4)12-13-25(21)34-3/h6-15H,16-17H2,1-5H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 22425499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).