methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C25H28N2O6S — CID 3217561

IUPACmethyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccc(O)c(OC)c2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C25H28N2O6S/c1-14-5-8-16(9-6-14)27-22(29)19-20(23(27)30)25(11-12-34-4,24(31)33-3)26-21(19)15-7-10-17(28)18(13-15)32-2/h5-10,13,19-21,26,28H,11-12H2,1-4H3
InChIKeyNXIQXVHLXVZLII-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.82
Rot. Bonds7

About methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217561) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217561
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccc(O)c(OC)c2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C25H28N2O6S/c1-14-5-8-16(9-6-14)27-22(29)19-20(23(27)30)25(11-12-34-4,24(31)33-3)26-21(19)15-7-10-17(28)18(13-15)32-2/h5-10,13,19-21,26,28H,11-12H2,1-4H3
InChIKeyNXIQXVHLXVZLII-UHFFFAOYSA-N
XLogP2.82
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217561) is methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(CCSC)NC(c2ccc(O)c(OC)c2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21.
What is the InChIKey of methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is NXIQXVHLXVZLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-14-5-8-16(9-6-14)27-22(29)19-20(23(27)30)25(11-12-34-4,24(31)33-3)26-21(19)15-7-10-17(28)18(13-15)32-2/h5-10,13,19-21,26,28H,11-12H2,1-4H3.
What are the key properties of methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).