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

C17H14Cl2N2OS — CID 57392783

IUPAC1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3c(Cl)cccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C17H14Cl2N2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-7H,1-2,4-5,9H2,(H,21,22)
InChIKeyDOPIZSIRENHKND-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.72
Rot. Bonds3

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

1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57392783) has the molecular formula C17H14Cl2N2OS and a molecular weight of 365.29 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57392783
Molecular FormulaC17H14Cl2N2OS
Molecular Weight365.29 g/mol
Exact Mass364.02
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3c(Cl)cccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C17H14Cl2N2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-7H,1-2,4-5,9H2,(H,21,22)
InChIKeyDOPIZSIRENHKND-UHFFFAOYSA-N
XLogP4.72
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57392783) is 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3c(Cl)cccc3Cl)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is DOPIZSIRENHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-7H,1-2,4-5,9H2,(H,21,22).
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 365.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).