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

C20H20N2O4S — CID 25320487

IUPACethyl (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
SMILESCCOC(=O)[C@]1(c2ccccc2)N[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/t14-,15+,16+,20+/m0/s1
InChIKeyGFAUSLZKBQHEAN-QCBUCWTNSA-N
MW384.46 g/mol
LogP2.08
Rot. Bonds4

About 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

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 (PubChem CID 25320487) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25320487
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(c2ccccc2)N[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/t14-,15+,16+,20+/m0/s1
InChIKeyGFAUSLZKBQHEAN-QCBUCWTNSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,3S,3aR,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765320
ethyl (1S,3S,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100872195
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
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
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
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 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)-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400079
methyl (1R,3S,3aR,6aS)-5-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655872
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is GFAUSLZKBQHEAN-QCBUCWTNSA-N. 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/t14-,15+,16+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).