1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H16N2OS — CID 57399717

IUPAC1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H16N2OS/c18-10-15-13-8-4-5-9-14(13)17(19-16(15)20)21-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20)
InChIKeyQQTCBUDKTYXURE-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.42
Rot. Bonds3

About 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57399717) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57399717
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H16N2OS/c18-10-15-13-8-4-5-9-14(13)17(19-16(15)20)21-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20)
InChIKeyQQTCBUDKTYXURE-UHFFFAOYSA-N
XLogP3.42
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57399717) is 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCCC2.
What is the InChIKey of 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is QQTCBUDKTYXURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-10-15-13-8-4-5-9-14(13)17(19-16(15)20)21-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20).
What are the key properties of 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 296.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57399717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).