2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C15H17N3OS — CID 2841224

IUPAC2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1C(C#N)=C(SCC#N)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H17N3OS/c1-9-10(8-17)14(20-5-4-16)18-11-6-15(2,3)7-12(19)13(9)11/h9,18H,5-7H2,1-3H3
InChIKeyPHWULYWLCMPJLC-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.86
Rot. Bonds2

About 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2841224) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2841224
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1C(C#N)=C(SCC#N)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H17N3OS/c1-9-10(8-17)14(20-5-4-16)18-11-6-15(2,3)7-12(19)13(9)11/h9,18H,5-7H2,1-3H3
InChIKeyPHWULYWLCMPJLC-UHFFFAOYSA-N
XLogP2.86
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2841224) is 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1C(C#N)=C(SCC#N)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PHWULYWLCMPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-9-10(8-17)14(20-5-4-16)18-11-6-15(2,3)7-12(19)13(9)11/h9,18H,5-7H2,1-3H3.
What are the key properties of 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2841224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).