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

C20H18F2N2O4S — CID 58147717

IUPACethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2n1CCc1cc(OC)c(OC(F)F)cc1-2
InChIInChI=1S/C20H18F2N2O4S/c1-3-27-19(25)14-9-13(18-23-5-7-29-18)17-12-10-16(28-20(21)22)15(26-2)8-11(12)4-6-24(14)17/h5,7-10,20H,3-4,6H2,1-2H3
InChIKeyDDEYLGZBEOHCIL-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.62
Rot. Bonds6

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

ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147717) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147717
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)c2n1CCc1cc(OC)c(OC(F)F)cc1-2
InChIInChI=1S/C20H18F2N2O4S/c1-3-27-19(25)14-9-13(18-23-5-7-29-18)17-12-10-16(28-20(21)22)15(26-2)8-11(12)4-6-24(14)17/h5,7-10,20H,3-4,6H2,1-2H3
InChIKeyDDEYLGZBEOHCIL-UHFFFAOYSA-N
XLogP4.62
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147717) is ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2nccs2)c2n1CCc1cc(OC)c(OC(F)F)cc1-2.
What is the InChIKey of ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is DDEYLGZBEOHCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c1-3-27-19(25)14-9-13(18-23-5-7-29-18)17-12-10-16(28-20(21)22)15(26-2)8-11(12)4-6-24(14)17/h5,7-10,20H,3-4,6H2,1-2H3.
What are the key properties of ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(difluoromethoxy)-8-methoxy-1-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).