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

C22H16N2O5S — CID 176522420

IUPACmethyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H16N2O5S/c1-29-21(26)22(19-13-15(24(27)28)10-11-18(19)20(25)23-22)14-6-5-9-17(12-14)30-16-7-3-2-4-8-16/h2-13H,1H3,(H,23,25)
InChIKeyYBPRRPROYNSNOL-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.91
Rot. Bonds5

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

methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522420) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522420
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Namemethyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H16N2O5S/c1-29-21(26)22(19-13-15(24(27)28)10-11-18(19)20(25)23-22)14-6-5-9-17(12-14)30-16-7-3-2-4-8-16/h2-13H,1H3,(H,23,25)
InChIKeyYBPRRPROYNSNOL-UHFFFAOYSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522409
Methyl 3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522411
Methyl 6-nitro-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522424
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
tert-butyl (1S)-1-(2-methylsulfanylethyl)-5-nitro-3-oxo-2H-isoindole-1-carboxylate
CID 168866160
dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471614

Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (CID 176522420) is methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3ccccc3)c2)NC(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is YBPRRPROYNSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-29-21(26)22(19-13-15(24(27)28)10-11-18(19)20(25)23-22)14-6-5-9-17(12-14)30-16-7-3-2-4-8-16/h2-13H,1H3,(H,23,25).
What are the key properties of methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-3-oxo-1-(3-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).