ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate

C23H22N2O3S — CID 59626635

IUPACethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccs2)c2c3cc(C=C(C)C)c(OC)cc3ccn12
InChIInChI=1S/C23H22N2O3S/c1-5-28-23(26)22-24-20(19-7-6-10-29-19)21-17-12-16(11-14(2)3)18(27-4)13-15(17)8-9-25(21)22/h6-13H,5H2,1-4H3
InChIKeyZEZUCSZKRYWTCJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.82
Rot. Bonds5

About ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate

ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate (PubChem CID 59626635) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate
PubChem CID59626635
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccs2)c2c3cc(C=C(C)C)c(OC)cc3ccn12
InChIInChI=1S/C23H22N2O3S/c1-5-28-23(26)22-24-20(19-7-6-10-29-19)21-17-12-16(11-14(2)3)18(27-4)13-15(17)8-9-25(21)22/h6-13H,5H2,1-4H3
InChIKeyZEZUCSZKRYWTCJ-UHFFFAOYSA-N
XLogP5.82
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate (CID 59626635) is ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1nc(-c2cccs2)c2c3cc(C=C(C)C)c(OC)cc3ccn12.
What is the InChIKey of ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate?
The InChIKey is ZEZUCSZKRYWTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-5-28-23(26)22-24-20(19-7-6-10-29-19)21-17-12-16(11-14(2)3)18(27-4)13-15(17)8-9-25(21)22/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate?
ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 59626635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).