2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H21N3S — CID 3252807

IUPAC2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1
InChIInChI=1S/C19H21N3S/c1-3-12-4-9-17-15(10-12)18(16(11-20)19(21)22-17)13-5-7-14(23-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3,(H2,21,22)
InChIKeyLLXWGMTZKLOJSX-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.44
Rot. Bonds3

About 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3252807) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3252807
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1
InChIInChI=1S/C19H21N3S/c1-3-12-4-9-17-15(10-12)18(16(11-20)19(21)22-17)13-5-7-14(23-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3,(H2,21,22)
InChIKeyLLXWGMTZKLOJSX-UHFFFAOYSA-N
XLogP4.44
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3252807) is 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCC1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1.
What is the InChIKey of 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LLXWGMTZKLOJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-3-12-4-9-17-15(10-12)18(16(11-20)19(21)22-17)13-5-7-14(23-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 323.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3252807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).