6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile

C14H12N2O2S — CID 865457

IUPAC6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(C)=O)c(C#N)cc2c1
InChIInChI=1S/C14H12N2O2S/c1-9(17)8-19-14-11(7-15)5-10-6-12(18-2)3-4-13(10)16-14/h3-6H,8H2,1-2H3
InChIKeyQRXSQVYWOHPGET-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.80
Rot. Bonds4

About 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile

6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile (PubChem CID 865457) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
PubChem CID865457
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(C)=O)c(C#N)cc2c1
InChIInChI=1S/C14H12N2O2S/c1-9(17)8-19-14-11(7-15)5-10-6-12(18-2)3-4-13(10)16-14/h3-6H,8H2,1-2H3
InChIKeyQRXSQVYWOHPGET-UHFFFAOYSA-N
XLogP2.80
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile (CID 865457) is 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile is COc1ccc2nc(SCC(C)=O)c(C#N)cc2c1.
What is the InChIKey of 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The InChIKey is QRXSQVYWOHPGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9(17)8-19-14-11(7-15)5-10-6-12(18-2)3-4-13(10)16-14/h3-6H,8H2,1-2H3.
What are the key properties of 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile is sourced from PubChem (CID 865457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).