ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C21H20FNO4S — CID 58147604

IUPACethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccsc2)c2n1CCc1cc(OC)c(OC)c(F)c1-2
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(13-6-8-28-11-13)19-17-12(5-7-23(15)19)9-16(25-2)20(26-3)18(17)22/h6,8-11H,4-5,7H2,1-3H3
InChIKeyUQOYHASVOPZCAQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.77
Rot. Bonds5

About ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147604) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147604
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Nameethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccsc2)c2n1CCc1cc(OC)c(OC)c(F)c1-2
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(13-6-8-28-11-13)19-17-12(5-7-23(15)19)9-16(25-2)20(26-3)18(17)22/h6,8-11H,4-5,7H2,1-3H3
InChIKeyUQOYHASVOPZCAQ-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 10-fluoro-8,9-dimethoxy-1-thiophen-3-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 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147604) is ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2ccsc2)c2n1CCc1cc(OC)c(OC)c(F)c1-2.
What is the InChIKey of ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is UQOYHASVOPZCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-27-21(24)15-10-14(13-6-8-28-11-13)19-17-12(5-7-23(15)19)9-16(25-2)20(26-3)18(17)22/h6,8-11H,4-5,7H2,1-3H3.
What are the key properties of ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 10-fluoro-8,9-dimethoxy-1-thiophen-3-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 10-fluoro-8,9-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).