ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate

C17H15NO3S — CID 54008991

IUPACethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)c2ccccc2c(=O)n1C
InChIInChI=1S/C17H15NO3S/c1-3-21-17(20)15-14(13-9-6-10-22-13)11-7-4-5-8-12(11)16(19)18(15)2/h4-10H,3H2,1-2H3
InChIKeyKQYNHEIULWXGCG-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.44
Rot. Bonds3

About ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate

ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate (PubChem CID 54008991) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate
PubChem CID54008991
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Nameethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)c2ccccc2c(=O)n1C
InChIInChI=1S/C17H15NO3S/c1-3-21-17(20)15-14(13-9-6-10-22-13)11-7-4-5-8-12(11)16(19)18(15)2/h4-10H,3H2,1-2H3
InChIKeyKQYNHEIULWXGCG-UHFFFAOYSA-N
XLogP3.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
ethyl 4-oxo-3-thiophen-2-yl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 177406339
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 11974938
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate (CID 54008991) is ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate is CCOC(=O)c1c(-c2cccs2)c2ccccc2c(=O)n1C.
What is the InChIKey of ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate?
The InChIKey is KQYNHEIULWXGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-3-21-17(20)15-14(13-9-6-10-22-13)11-7-4-5-8-12(11)16(19)18(15)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate?
ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 54008991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).