1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C18H15N3OS — CID 57398139

IUPAC1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H15N3OS/c19-9-12-5-1-2-6-13(12)11-23-18-15-8-4-3-7-14(15)16(10-20)17(22)21-18/h1-2,5-6H,3-4,7-8,11H2,(H,21,22)
InChIKeyKNAZVAVEAVFVLV-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.29
Rot. Bonds3

About 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57398139) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57398139
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H15N3OS/c19-9-12-5-1-2-6-13(12)11-23-18-15-8-4-3-7-14(15)16(10-20)17(22)21-18/h1-2,5-6H,3-4,7-8,11H2,(H,21,22)
InChIKeyKNAZVAVEAVFVLV-UHFFFAOYSA-N
XLogP3.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57398139) is 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is KNAZVAVEAVFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c19-9-12-5-1-2-6-13(12)11-23-18-15-8-4-3-7-14(15)16(10-20)17(22)21-18/h1-2,5-6H,3-4,7-8,11H2,(H,21,22).
What are the key properties of 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57398139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).