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

C24H19FN2O4S — CID 3217488

IUPACmethyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C24H19FN2O4S/c1-31-23(30)24(14-6-3-2-4-7-14)19-18(20(26-24)17-8-5-13-32-17)21(28)27(22(19)29)16-11-9-15(25)10-12-16/h2-13,18-20,26H,1H3
InChIKeyOCHVHNHWMZKXQV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.41
Rot. Bonds4

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

methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217488) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217488
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Namemethyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C24H19FN2O4S/c1-31-23(30)24(14-6-3-2-4-7-14)19-18(20(26-24)17-8-5-13-32-17)21(28)27(22(19)29)16-11-9-15(25)10-12-16/h2-13,18-20,26H,1H3
InChIKeyOCHVHNHWMZKXQV-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(4-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-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-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217488) is methyl 5-(4-fluorophenyl)-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 methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-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-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.
What is the InChIKey of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OCHVHNHWMZKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c1-31-23(30)24(14-6-3-2-4-7-14)19-18(20(26-24)17-8-5-13-32-17)21(28)27(22(19)29)16-11-9-15(25)10-12-16/h2-13,18-20,26H,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-(4-fluorophenyl)-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 450.49 g/mol, XLogP of 3.41, 4 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-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).