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

C24H21NO4S — CID 176522422

IUPACmethyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C24H21NO4S/c1-15-7-4-5-10-21(15)30-18-9-6-8-16(13-18)24(23(27)29-3)20-14-17(28-2)11-12-19(20)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyDPXPBEFVEWSKLF-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.31
Rot. Bonds5

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

methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522422) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522422
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Namemethyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C24H21NO4S/c1-15-7-4-5-10-21(15)30-18-9-6-8-16(13-18)24(23(27)29-3)20-14-17(28-2)11-12-19(20)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyDPXPBEFVEWSKLF-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

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Related Compounds

Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
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
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-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522422) is methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is DPXPBEFVEWSKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-15-7-4-5-10-21(15)30-18-9-6-8-16(13-18)24(23(27)29-3)20-14-17(28-2)11-12-19(20)22(26)25-24/h4-14H,1-3H3,(H,25,26).
What are the key properties of methyl 6-methoxy-1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 6-methoxy-1-[3-(2-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-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).