4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C15H20N2OS — CID 2833754

IUPAC4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,17H,5-7H2,1-4H3
InChIKeyQRQFMIZSRXZWBW-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.36
Rot. Bonds2

About 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2833754) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2833754
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,17H,5-7H2,1-4H3
InChIKeyQRQFMIZSRXZWBW-UHFFFAOYSA-N
XLogP3.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2833754) is 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QRQFMIZSRXZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,17H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 276.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2833754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).