2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile

C13H12N2OS — CID 865459

IUPAC2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCCSc1nc2ccc(OC)cc2cc1C#N
InChIInChI=1S/C13H12N2OS/c1-3-17-13-10(8-14)6-9-7-11(16-2)4-5-12(9)15-13/h4-7H,3H2,1-2H3
InChIKeyNCOJTEWHCDVDKH-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.23
Rot. Bonds3

About 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile

2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile (PubChem CID 865459) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile
PubChem CID865459
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCCSc1nc2ccc(OC)cc2cc1C#N
InChIInChI=1S/C13H12N2OS/c1-3-17-13-10(8-14)6-9-7-11(16-2)4-5-12(9)15-13/h4-7H,3H2,1-2H3
InChIKeyNCOJTEWHCDVDKH-UHFFFAOYSA-N
XLogP3.23
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile (CID 865459) is 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile is CCSc1nc2ccc(OC)cc2cc1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile?
The InChIKey is NCOJTEWHCDVDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-3-17-13-10(8-14)6-9-7-11(16-2)4-5-12(9)15-13/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile?
2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 865459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).