ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C23H16N2O6S — CID 17361192

IUPACethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C23H16N2O6S/c1-2-31-23(28)14-3-12-19-20(13-14)22(27)24(21(19)26)15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)25(29)30/h3-13H,2H2,1H3
InChIKeyMGBOAAKKFSYALA-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 17361192) has the molecular formula C23H16N2O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID17361192
Molecular FormulaC23H16N2O6S
Molecular Weight448.46 g/mol
Exact Mass448.07
IUPAC Nameethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C23H16N2O6S/c1-2-31-23(28)14-3-12-19-20(13-14)22(27)24(21(19)26)15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)25(29)30/h3-13H,2H2,1H3
InChIKeyMGBOAAKKFSYALA-UHFFFAOYSA-N
XLogP4.72
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3468196
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4557902
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 17361192) is ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O.
What is the InChIKey of ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MGBOAAKKFSYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S/c1-2-31-23(28)14-3-12-19-20(13-14)22(27)24(21(19)26)15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)25(29)30/h3-13H,2H2,1H3.
What are the key properties of ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 17361192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).