methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C21H21FN2O4S — CID 3217482

About methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217482) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 3217482
• Molecular Formula: C21H21FN2O4S
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.12
• IUPAC Name: methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCCC1(C(=O)OC)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C21H21FN2O4S/c1-3-10-21(20(27)28-2)16-15(17(23-21)14-5-4-11-29-14)18(25)24(19(16)26)13-8-6-12(22)7-9-13/h4-9,11,15-17,23H,3,10H2,1-2H3
• InChIKey: GDKMBQIZOMERJG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of 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) is methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC1(C(=O)OC)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.

What is the InChIKey of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is GDKMBQIZOMERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-3-10-21(20(27)28-2)16-15(17(23-21)14-5-4-11-29-14)18(25)24(19(16)26)13-8-6-12(22)7-9-13/h4-9,11,15-17,23H,3,10H2,1-2H3.

What are the key properties of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).