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

C23H19NO3S — CID 176522412

IUPACmethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccccc21
InChIInChI=1S/C23H19NO3S/c1-15-8-3-6-13-20(15)28-17-10-7-9-16(14-17)23(22(26)27-2)19-12-5-4-11-18(19)21(25)24-23/h3-14H,1-2H3,(H,24,25)
InChIKeyWLGQUUMHBCNNHI-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.31
Rot. Bonds4

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

methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522412) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522412
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Namemethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccccc21
InChIInChI=1S/C23H19NO3S/c1-15-8-3-6-13-20(15)28-17-10-7-9-16(14-17)23(22(26)27-2)19-12-5-4-11-18(19)21(25)24-23/h3-14H,1-2H3,(H,24,25)
InChIKeyWLGQUUMHBCNNHI-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
Methyl 1-(4-fluoro-3-(p-tolylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522415
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
Methyl 2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 132968987
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 139187105
Methyl 3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 171365877
Methyl 3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522409
Methyl 3-oxo-1-(3-(p-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522410
Methyl 3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522411
Methyl 3-oxo-1-(4-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522413
Methyl 6-methyl-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522416

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522412) is methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is WLGQUUMHBCNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-15-8-3-6-13-20(15)28-17-10-7-9-16(14-17)23(22(26)27-2)19-12-5-4-11-18(19)21(25)24-23/h3-14H,1-2H3,(H,24,25).
What are the key properties of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).