ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate

C18H16N2O4S — CID 1497267

IUPACethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC=CC(=O)OC)nc2c3ccccc3ccn12
InChIInChI=1S/C18H16N2O4S/c1-3-24-18(22)15-17(25-11-9-14(21)23-2)19-16-13-7-5-4-6-12(13)8-10-20(15)16/h4-11H,3H2,1-2H3
InChIKeyZEDUKUGRDROQGB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate

ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 1497267) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate
PubChem CID1497267
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC=CC(=O)OC)nc2c3ccccc3ccn12
InChIInChI=1S/C18H16N2O4S/c1-3-24-18(22)15-17(25-11-9-14(21)23-2)19-16-13-7-5-4-6-12(13)8-10-20(15)16/h4-11H,3H2,1-2H3
InChIKeyZEDUKUGRDROQGB-UHFFFAOYSA-N
XLogP3.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 3-O-methyl imidazo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 155927218
ethyl 2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylate
CID 137251410
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
CID 132572730
ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901616
ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate
CID 134997345
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
ethyl 8-methoxy-2-methylimidazo[1,2-a]pyrazine-3-carboxylate
CID 13416938
3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
CID 12664177
dimethyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 15349507
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 25214073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate (CID 1497267) is ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(SC=CC(=O)OC)nc2c3ccccc3ccn12.
What is the InChIKey of ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ZEDUKUGRDROQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-3-24-18(22)15-17(25-11-9-14(21)23-2)19-16-13-7-5-4-6-12(13)8-10-20(15)16/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate?
ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-3-oxoprop-1-enyl)sulfanylimidazo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 1497267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).