ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate

C21H18N2O3S — CID 71053610

IUPACethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(C#N)c(=O)[nH]c(SCc3ccccc3C)c2c1
InChIInChI=1S/C21H18N2O3S/c1-3-26-21(25)14-8-9-16-17(10-14)20(23-19(24)18(16)11-22)27-12-15-7-5-4-6-13(15)2/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyXQGIGMGWMREFGA-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.18
Rot. Bonds5

About ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate

ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate (PubChem CID 71053610) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate
PubChem CID71053610
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Nameethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(C#N)c(=O)[nH]c(SCc3ccccc3C)c2c1
InChIInChI=1S/C21H18N2O3S/c1-3-26-21(25)14-8-9-16-17(10-14)20(23-19(24)18(16)11-22)27-12-15-7-5-4-6-13(15)2/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyXQGIGMGWMREFGA-UHFFFAOYSA-N
XLogP4.18
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate?
The IUPAC name of ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate (CID 71053610) is ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate?
The canonical SMILES for ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate is CCOC(=O)c1ccc2c(C#N)c(=O)[nH]c(SCc3ccccc3C)c2c1.
What is the InChIKey of ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate?
The InChIKey is XQGIGMGWMREFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-26-21(25)14-8-9-16-17(10-14)20(23-19(24)18(16)11-22)27-12-15-7-5-4-6-13(15)2/h4-10H,3,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate?
ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-7-carboxylate is sourced from PubChem (CID 71053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).