methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate

C24H21NO4S — CID 176522421

IUPACmethyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3cccc(C)c3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C24H21NO4S/c1-15-6-4-8-18(12-15)30-19-9-5-7-16(13-19)24(23(27)29-3)21-14-17(28-2)10-11-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyJRQIJDGKQZQPHR-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.31
Rot. Bonds5

About methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate

methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522421) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522421
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Namemethyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3cccc(C)c3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C24H21NO4S/c1-15-6-4-8-18(12-15)30-19-9-5-7-16(13-19)24(23(27)29-3)21-14-17(28-2)10-11-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyJRQIJDGKQZQPHR-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522422
Methyl 6-methoxy-3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 176522431
Methyl 1-(3-iodophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522444
Methyl 1-([1,1'-biphenyl]-4-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522452
Methyl 1-(3',5'-dimethoxy-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522454
Methyl 1-([1,1'-biphenyl]-3-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522459
2-[(3-Benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076667
(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one
CID 132596351
Methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 132968990

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522421) is methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3cccc(C)c3)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is JRQIJDGKQZQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-15-6-4-8-18(12-15)30-19-9-5-7-16(13-19)24(23(27)29-3)21-14-17(28-2)10-11-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26).
What are the key properties of methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-1-[3-(3-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).