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

C16H20N2O4S — CID 7401149

IUPACethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O4S/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12+,16+/m0/s1
InChIKeyGXSBDFGSOBTNIJ-XSUJLISDSA-N
MW336.41 g/mol
LogP1.34
Rot. Bonds4

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

ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7401149) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7401149
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O4S/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12+,16+/m0/s1
InChIKeyGXSBDFGSOBTNIJ-XSUJLISDSA-N
XLogP1.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-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

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,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911777
ethyl 5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217445
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 (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
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
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891324
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901801
ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
methyl (1R,3R,3aS,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401694
methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902071

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7401149) is ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GXSBDFGSOBTNIJ-XSUJLISDSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12+,16+/m0/s1.
What are the key properties of ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7401149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).