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

C21H21FN2O4S2 — CID 100911700

IUPACmethyl (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
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C21H21FN2O4S2/c1-28-20(27)21(9-11-29-2)16-15(17(23-21)14-4-3-10-30-14)18(25)24(19(16)26)13-7-5-12(22)6-8-13/h3-8,10,15-17,23H,9,11H2,1-2H3/t15-,16-,17-,21-/m1/s1
InChIKeyXRDFBFRVSINNEM-BZLDKRAPSA-N
MW448.54 g/mol
LogP3.00
Rot. Bonds6

About 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

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 (PubChem CID 100911700) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100911700
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C21H21FN2O4S2/c1-28-20(27)21(9-11-29-2)16-15(17(23-21)14-4-3-10-30-14)18(25)24(19(16)26)13-7-5-12(22)6-8-13/h3-8,10,15-17,23H,9,11H2,1-2H3/t15-,16-,17-,21-/m1/s1
InChIKeyXRDFBFRVSINNEM-BZLDKRAPSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217482
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322117
dimethyl 5-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 102238874
methyl (1S,3R,3aR,6aS)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901731
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 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
methyl (1S,3S,3aS,6aR)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720760
methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7206056
methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766112
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 (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
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XRDFBFRVSINNEM-BZLDKRAPSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-28-20(27)21(9-11-29-2)16-15(17(23-21)14-4-3-10-30-14)18(25)24(19(16)26)13-7-5-12(22)6-8-13/h3-8,10,15-17,23H,9,11H2,1-2H3/t15-,16-,17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100911700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).