ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C21H20FNO4S — CID 58147629

IUPACethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1c-2cc(OC)c(OC)c1F
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(17-6-5-9-28-17)19-13-11-16(25-2)20(26-3)18(22)12(13)7-8-23(15)19/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyRXHXGMQDIFQOAL-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.77
Rot. Bonds5

About ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147629) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147629
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Nameethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1c-2cc(OC)c(OC)c1F
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(17-6-5-9-28-17)19-13-11-16(25-2)20(26-3)18(22)12(13)7-8-23(15)19/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyRXHXGMQDIFQOAL-UHFFFAOYSA-N
XLogP4.77
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147629) is ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)c2n1CCc1c-2cc(OC)c(OC)c1F.
What is the InChIKey of ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is RXHXGMQDIFQOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(17-6-5-9-28-17)19-13-11-16(25-2)20(26-3)18(22)12(13)7-8-23(15)19/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).