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

C21H22N2O5S — CID 7401694

About 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

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 (PubChem CID 7401694) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 7401694
• Molecular Formula: C21H22N2O5S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: 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
• SMILES: CCN1C(=O)[C@@H]2[C@H](c3cccs3)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@H]2C1=O
• InChI: InChI=1S/C21H22N2O5S/c1-3-23-18(25)15-16(19(23)26)21(20(27)28-2,11-12-6-8-13(24)9-7-12)22-17(15)14-5-4-10-29-14/h4-10,15-17,22,24H,3,11H2,1-2H3/t15-,16+,17-,21+/m0/s1
• InChIKey: OVMFQWRYXSAZGP-GRXQJBFDSA-N
• XLogP: 1.87
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C(=O)[C@@H]2[C@H](c3cccs3)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@H]2C1=O.

What is the InChIKey of 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?

The InChIKey is OVMFQWRYXSAZGP-GRXQJBFDSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-23-18(25)15-16(19(23)26)21(20(27)28-2,11-12-6-8-13(24)9-7-12)22-17(15)14-5-4-10-29-14/h4-10,15-17,22,24H,3,11H2,1-2H3/t15-,16+,17-,21+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 414.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 7401694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).