methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H20N2O4S — CID 57409119

IUPACmethyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CSCc2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H20N2O4S/c1-28-21(27)22(14-29-13-15-8-4-2-5-9-15)18-17(12-23-22)19(25)24(20(18)26)16-10-6-3-7-11-16/h2-12,17-18H,13-14H2,1H3/t17-,18+,22+/m0/s1
InChIKeyJZSQPQKKTFTHST-NJNPRVFISA-N
MW408.48 g/mol
LogP2.72
Rot. Bonds6

About methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 57409119) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID57409119
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CSCc2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H20N2O4S/c1-28-21(27)22(14-29-13-15-8-4-2-5-9-15)18-17(12-23-22)19(25)24(20(18)26)16-10-6-3-7-11-16/h2-12,17-18H,13-14H2,1H3/t17-,18+,22+/m0/s1
InChIKeyJZSQPQKKTFTHST-NJNPRVFISA-N
XLogP2.72
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139255988
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 10737884
methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402173
methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 10336483
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
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 (3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 101441188
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 57409119) is methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CSCc2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JZSQPQKKTFTHST-NJNPRVFISA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-28-21(27)22(14-29-13-15-8-4-2-5-9-15)18-17(12-23-22)19(25)24(20(18)26)16-10-6-3-7-11-16/h2-12,17-18H,13-14H2,1H3/t17-,18+,22+/m0/s1.
What are the key properties of methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 57409119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).