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

C23H18N2O5S — CID 176522424

IUPACmethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H18N2O5S/c1-14-6-3-4-9-20(14)31-17-8-5-7-15(12-17)23(22(27)30-2)19-13-16(25(28)29)10-11-18(19)21(26)24-23/h3-13H,1-2H3,(H,24,26)
InChIKeyBFFABSXKLLNSBY-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.21
Rot. Bonds5

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

methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522424) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522424
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Namemethyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H18N2O5S/c1-14-6-3-4-9-20(14)31-17-8-5-7-15(12-17)23(22(27)30-2)19-13-16(25(28)29)10-11-18(19)21(26)24-23/h3-13H,1-2H3,(H,24,26)
InChIKeyBFFABSXKLLNSBY-UHFFFAOYSA-N
XLogP4.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.21
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-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522412
Methyl 6-nitro-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522420
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate (CID 176522424) is methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Sc3ccccc3C)c2)NC(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is BFFABSXKLLNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-14-6-3-4-9-20(14)31-17-8-5-7-15(12-17)23(22(27)30-2)19-13-16(25(28)29)10-11-18(19)21(26)24-23/h3-13H,1-2H3,(H,24,26).
What are the key properties of methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-methylphenyl)sulfanylphenyl]-6-nitro-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).