ethyl (1S,3R,3aR,6aS)-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 124765377

IUPACethyl (1S,3R,3aR,6aS)-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)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21
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/t20-,21-,22+,26+/m0/s1
InChIKeyCYEDKSCPCAGLAV-BTKWVRSESA-N
MW478.55 g/mol
LogP3.88
Rot. Bonds6

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

ethyl (1S,3R,3aR,6aS)-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 124765377) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl (1S,3R,3aR,6aS)-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 (1S,3R,3aR,6aS)-3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124765377
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Nameethyl (1S,3R,3aR,6aS)-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)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21
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/t20-,21-,22+,26+/m0/s1
InChIKeyCYEDKSCPCAGLAV-BTKWVRSESA-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 (1S,3R,3aR,6aS)-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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Related Compounds

ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321678
methyl (1R,3S,3aR,6aS)-5-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655872
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901801
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891184
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911777
ethyl 5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217445
diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518932
ethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401012
(1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100880594
methyl (1S,3S,3aS,6aR)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720760
methyl (1R,3S,3aR,6aS)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92610551

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aR,6aS)-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 (1S,3R,3aR,6aS)-3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765377) is ethyl (1S,3R,3aR,6aS)-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 (1S,3R,3aR,6aS)-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 (1S,3R,3aR,6aS)-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)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21.
What is the InChIKey of ethyl (1S,3R,3aR,6aS)-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-BTKWVRSESA-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/t20-,21-,22+,26+/m0/s1.
What are the key properties of ethyl (1S,3R,3aR,6aS)-3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3R,3aR,6aS)-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 (1S,3R,3aR,6aS)-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 124765377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).