methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C24H26N2O4S — CID 124765447

IUPACmethyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C24H26N2O4S/c1-15-9-7-8-12-17(15)20-18-19(24(25-20,13-14-31-3)23(29)30-2)22(28)26(21(18)27)16-10-5-4-6-11-16/h4-12,18-20,25H,13-14H2,1-3H3/t18-,19-,20+,24+/m0/s1
InChIKeyFFKNXVBTRJYGAF-PWSZPPJVSA-N
MW438.55 g/mol
LogP3.11
Rot. Bonds6

About methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124765447) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124765447
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Namemethyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C24H26N2O4S/c1-15-9-7-8-12-17(15)20-18-19(24(25-20,13-14-31-3)23(29)30-2)22(28)26(21(18)27)16-10-5-4-6-11-16/h4-12,18-20,25H,13-14H2,1-3H3/t18-,19-,20+,24+/m0/s1
InChIKeyFFKNXVBTRJYGAF-PWSZPPJVSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655887
methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911815
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217496
methyl (1R,3S,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100882412
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl (1S,3S,3aS,6aS)-1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321342
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901741
methyl (1S,3R,3aR,6aR)-5-(3-acetylphenyl)-3-benzyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765495
ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217580
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911700
5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5038098

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765447) is methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FFKNXVBTRJYGAF-PWSZPPJVSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-15-9-7-8-12-17(15)20-18-19(24(25-20,13-14-31-3)23(29)30-2)22(28)26(21(18)27)16-10-5-4-6-11-16/h4-12,18-20,25H,13-14H2,1-3H3/t18-,19-,20+,24+/m0/s1.
What are the key properties of methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).