3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C15H19N3OS — CID 2865028

IUPAC3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C15H19N3OS/c1-20-15-13(10-16)11-4-2-3-5-12(11)14(17-15)18-6-8-19-9-7-18/h2-9H2,1H3
InChIKeyHXXCLTIJFXKUEL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.39
Rot. Bonds2

About 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 2865028) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID2865028
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C15H19N3OS/c1-20-15-13(10-16)11-4-2-3-5-12(11)14(17-15)18-6-8-19-9-7-18/h2-9H2,1H3
InChIKeyHXXCLTIJFXKUEL-UHFFFAOYSA-N
XLogP2.39
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 2865028) is 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is HXXCLTIJFXKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-20-15-13(10-16)11-4-2-3-5-12(11)14(17-15)18-6-8-19-9-7-18/h2-9H2,1H3.
What are the key properties of 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 289.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 2865028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).