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

C28H30N2O8S2 — CID 102238874

IUPACdimethyl 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
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@](CCSC)(C(=O)OC)N[C@H]4c3cccs3)cc2C1
InChIInChI=1S/C28H30N2O8S2/c1-36-24(33)27(25(34)37-2)13-15-7-8-17(12-16(15)14-27)30-22(31)19-20(23(30)32)28(9-11-39-4,26(35)38-3)29-21(19)18-6-5-10-40-18/h5-8,10,12,19-21,29H,9,11,13-14H2,1-4H3/t19-,20-,21-,28-/m0/s1
InChIKeyHIIVCHSYYNFMDG-MWBFYPDXSA-N
MW586.69 g/mol
LogP2.29
Rot. Bonds8

About 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

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 (PubChem CID 102238874) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID102238874
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Namedimethyl 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
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@](CCSC)(C(=O)OC)N[C@H]4c3cccs3)cc2C1
InChIInChI=1S/C28H30N2O8S2/c1-36-24(33)27(25(34)37-2)13-15-7-8-17(12-16(15)14-27)30-22(31)19-20(23(30)32)28(9-11-39-4,26(35)38-3)29-21(19)18-6-5-10-40-18/h5-8,10,12,19-21,29H,9,11,13-14H2,1-4H3/t19-,20-,21-,28-/m0/s1
InChIKeyHIIVCHSYYNFMDG-MWBFYPDXSA-N
XLogP2.29
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-thiophen-2-yl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 654940
4,6-Dioxo-1,5-diphenyl-3-thiophen-2-yl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217526
5-(2-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-thiophen-2-yl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 645047
Ethyl 3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217506
Ethyl 3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217547
1-Hydroxymethyl-4,6-dioxo-5-phenyl-3-thiophen-2-yl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 652101
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
Ethyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217483
Methyl 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 3217494
methyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 168302718
Methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217488
Ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C(=O)OC)Cc2ccc(N3C(=O)[C@H]4[C@@H](C3=O)[C@@](CCSC)(C(=O)OC)N[C@H]4c3cccs3)cc2C1.
What is the InChIKey of 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?
The InChIKey is HIIVCHSYYNFMDG-MWBFYPDXSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-36-24(33)27(25(34)37-2)13-15-7-8-17(12-16(15)14-27)30-22(31)19-20(23(30)32)28(9-11-39-4,26(35)38-3)29-21(19)18-6-5-10-40-18/h5-8,10,12,19-21,29H,9,11,13-14H2,1-4H3/t19-,20-,21-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 586.69 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102238874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).