ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C21H23N2O5S+ — CID 7404184

IUPACethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21
InChIInChI=1S/C21H22N2O5S/c1-4-28-20(26)21(2)16-15(17(22-21)14-9-6-10-29-14)18(24)23(19(16)25)12-7-5-8-13(11-12)27-3/h5-11,15-17,22H,4H2,1-3H3/p+1/t15-,16+,17-,21-/m0/s1
InChIKeyLTPNJGCWDGTTOP-DLRJPAPCSA-O
MW415.49 g/mol
LogP1.50
Rot. Bonds5

About ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7404184) has the molecular formula C21H23N2O5S+ and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7404184
Molecular FormulaC21H23N2O5S+
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Nameethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21
InChIInChI=1S/C21H22N2O5S/c1-4-28-20(26)21(2)16-15(17(22-21)14-9-6-10-29-14)18(24)23(19(16)25)12-7-5-8-13(11-12)27-3/h5-11,15-17,22H,4H2,1-3H3/p+1/t15-,16+,17-,21-/m0/s1
InChIKeyLTPNJGCWDGTTOP-DLRJPAPCSA-O
XLogP1.50
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3R,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7404172
methyl (1R,3S,3aS,6aS)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7221359
methyl (1R,3S,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402381
ethyl (1S,3R,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25409532
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901932
ethyl (1R,3R,3aS,6aS)-5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400633
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765387
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
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
ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902114
ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891319

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7404184) is ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@@]1(C)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is LTPNJGCWDGTTOP-DLRJPAPCSA-O. The full InChI is InChI=1S/C21H22N2O5S/c1-4-28-20(26)21(2)16-15(17(22-21)14-9-6-10-29-14)18(24)23(19(16)25)12-7-5-8-13(11-12)27-3/h5-11,15-17,22H,4H2,1-3H3/p+1/t15-,16+,17-,21-/m0/s1.
What are the key properties of ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7404184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).