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

C26H23FN2O4S — CID 3217565

IUPACethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3F)C(=O)C21
InChIInChI=1S/C26H23FN2O4S/c1-2-33-25(32)26(15-16-9-4-3-5-10-16)21-20(22(28-26)19-13-8-14-34-19)23(30)29(24(21)31)18-12-7-6-11-17(18)27/h3-14,20-22,28H,2,15H2,1H3
InChIKeyCYEDKSCPCAGLAV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.88
Rot. Bonds6

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

ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217565) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217565
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Nameethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3F)C(=O)C21
InChIInChI=1S/C26H23FN2O4S/c1-2-33-25(32)26(15-16-9-4-3-5-10-16)21-20(22(28-26)19-13-8-14-34-19)23(30)29(24(21)31)18-12-7-6-11-17(18)27/h3-14,20-22,28H,2,15H2,1H3
InChIKeyCYEDKSCPCAGLAV-UHFFFAOYSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-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 ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217565) is ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3F)C(=O)C21.
What is the InChIKey of ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CYEDKSCPCAGLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-2-33-25(32)26(15-16-9-4-3-5-10-16)21-20(22(28-26)19-13-8-14-34-19)23(30)29(24(21)31)18-12-7-6-11-17(18)27/h3-14,20-22,28H,2,15H2,1H3.
What are the key properties of ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).