methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H20N2O4S — CID 11902183

IUPACmethyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C20H20N2O4S/c1-11-6-8-12(9-7-11)22-17(23)14-15(18(22)24)20(2,19(25)26-3)21-16(14)13-5-4-10-27-13/h4-10,14-16,21H,1-3H3/t14-,15-,16+,20+/m0/s1
InChIKeyLLWKAUJMRMHNKI-ZFCANOHDSA-N
MW384.46 g/mol
LogP2.44
Rot. Bonds3

About methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11902183) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11902183
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C20H20N2O4S/c1-11-6-8-12(9-7-11)22-17(23)14-15(18(22)24)20(2,19(25)26-3)21-16(14)13-5-4-10-27-13/h4-10,14-16,21H,1-3H3/t14-,15-,16+,20+/m0/s1
InChIKeyLLWKAUJMRMHNKI-ZFCANOHDSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-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 (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
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
methyl (1R,3R,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400079
methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217325
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155
methyl (1S,3R,3aR,6aS)-1-(furan-2-yl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902175
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 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 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-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,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11902183) is methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-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,3aR,6aS)-3-methyl-5-(4-methylphenyl)-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,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LLWKAUJMRMHNKI-ZFCANOHDSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-11-6-8-12(9-7-11)22-17(23)14-15(18(22)24)20(2,19(25)26-3)21-16(14)13-5-4-10-27-13/h4-10,14-16,21H,1-3H3/t14-,15-,16+,20+/m0/s1.
What are the key properties of methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aS)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11902183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).