ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C21H18F3NO6S2 — CID 58147619

IUPACethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1-2
InChIInChI=1S/C21H18F3NO6S2/c1-3-30-20(26)15-10-14(18-5-4-8-32-18)19-13-11-17(31-33(27,28)21(22,23)24)16(29-2)9-12(13)6-7-25(15)19/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyXPSHVNXZMAPZDK-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.85
Rot. Bonds6

About ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147619) has the molecular formula C21H18F3NO6S2 and a molecular weight of 501.50 g/mol. Its IUPAC name is ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147619
Molecular FormulaC21H18F3NO6S2
Molecular Weight501.50 g/mol
Exact Mass501.05
IUPAC Nameethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1-2
InChIInChI=1S/C21H18F3NO6S2/c1-3-30-20(26)15-10-14(18-5-4-8-32-18)19-13-11-17(31-33(27,28)21(22,23)24)16(29-2)9-12(13)6-7-25(15)19/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyXPSHVNXZMAPZDK-UHFFFAOYSA-N
XLogP4.85
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147619) is ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1-2.
What is the InChIKey of ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is XPSHVNXZMAPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO6S2/c1-3-30-20(26)15-10-14(18-5-4-8-32-18)19-13-11-17(31-33(27,28)21(22,23)24)16(29-2)9-12(13)6-7-25(15)19/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 501.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-1-thiophen-2-yl-9-(trifluoromethylsulfonyloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).