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

C20H21N2O4S+ — CID 7400633

IUPACethyl (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
SMILESCCOC(=O)[C@@]1(c2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H20N2O4S/c1-3-26-19(25)20(12-8-5-4-6-9-12)15-14(17(23)22(2)18(15)24)16(21-20)13-10-7-11-27-13/h4-11,14-16,21H,3H2,1-2H3/p+1/t14-,15+,16-,20-/m0/s1
InChIKeyGFAUSLZKBQHEAN-QOIOWGMHSA-O
MW385.47 g/mol
LogP1.06
Rot. Bonds4

About 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

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 (PubChem CID 7400633) has the molecular formula C20H21N2O4S+ and a molecular weight of 385.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7400633
Molecular FormulaC20H21N2O4S+
Molecular Weight385.47 g/mol
Exact Mass385.12
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]1(c2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H20N2O4S/c1-3-26-19(25)20(12-8-5-4-6-9-12)15-14(17(23)22(2)18(15)24)16(21-20)13-10-7-11-27-13/h4-11,14-16,21H,3H2,1-2H3/p+1/t14-,15+,16-,20-/m0/s1
InChIKeyGFAUSLZKBQHEAN-QOIOWGMHSA-O
XLogP1.06
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,3S,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400658
methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901966
ethyl (1S,3S,3aS,6aS)-5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320487
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,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400165
ethyl (1R,3R,3aR,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400173
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
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,3R,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901798
ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401566
ethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400352
1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1(c2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is GFAUSLZKBQHEAN-QOIOWGMHSA-O. The full InChI is InChI=1S/C20H20N2O4S/c1-3-26-19(25)20(12-8-5-4-6-9-12)15-14(17(23)22(2)18(15)24)16(21-20)13-10-7-11-27-13/h4-11,14-16,21H,3H2,1-2H3/p+1/t14-,15+,16-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.47 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7400633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).