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

C18H17ClN2OS — CID 57396256

IUPAC1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCCc3ccccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C18H17ClN2OS/c19-16-8-4-1-5-12(16)9-10-23-18-14-7-3-2-6-13(14)15(11-20)17(22)21-18/h1,4-5,8H,2-3,6-7,9-10H2,(H,21,22)
InChIKeySRZQZLKAMNZCQF-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.11
Rot. Bonds4

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

1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57396256) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57396256
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCCc3ccccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C18H17ClN2OS/c19-16-8-4-1-5-12(16)9-10-23-18-14-7-3-2-6-13(14)15(11-20)17(22)21-18/h1,4-5,8H,2-3,6-7,9-10H2,(H,21,22)
InChIKeySRZQZLKAMNZCQF-UHFFFAOYSA-N
XLogP4.11
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57396256) is 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCCc3ccccc3Cl)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is SRZQZLKAMNZCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c19-16-8-4-1-5-12(16)9-10-23-18-14-7-3-2-6-13(14)15(11-20)17(22)21-18/h1,4-5,8H,2-3,6-7,9-10H2,(H,21,22).
What are the key properties of 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 344.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57396256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).