methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate

C23H19NO4S — CID 176522417

IUPACmethyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H19NO4S/c1-27-16-11-12-19-20(14-16)23(22(26)28-2,24-21(19)25)15-7-6-10-18(13-15)29-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,24,25)
InChIKeyCSFOVQFOXQJNRM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.01
Rot. Bonds5

About methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate

methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522417) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522417
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Namemethyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H19NO4S/c1-27-16-11-12-19-20(14-16)23(22(26)28-2,24-21(19)25)15-7-6-10-18(13-15)29-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,24,25)
InChIKeyCSFOVQFOXQJNRM-UHFFFAOYSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
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-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (CID 176522417) is methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is CSFOVQFOXQJNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-27-16-11-12-19-20(14-16)23(22(26)28-2,24-21(19)25)15-7-6-10-18(13-15)29-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,24,25).
What are the key properties of methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).