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

C21H23N2O4S+ — CID 11901798

About 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

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 (PubChem CID 11901798) has the molecular formula C21H23N2O4S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11901798
• Molecular Formula: C21H23N2O4S+
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.14
• IUPAC Name: 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
• SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)[NH2+][C@H]2c1cccs1
• InChI: InChI=1S/C21H22N2O4S/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/p+1/t15-,16-,17-,21+/m0/s1
• InChIKey: WHGTUXJRIJJKSS-NWZZKEMCSA-O
• XLogP: 1.14
• TPSA: 80.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)[NH2+][C@H]2c1cccs1.

What is the InChIKey of 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?

The InChIKey is WHGTUXJRIJJKSS-NWZZKEMCSA-O. The full InChI is InChI=1S/C21H22N2O4S/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/p+1/t15-,16-,17-,21+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 399.49 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11901798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).