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

C17H15ClN2OS — CID 24785815

IUPAC1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H15ClN2OS/c18-12-5-3-4-11(8-12)10-22-17-14-7-2-1-6-13(14)15(9-19)16(21)20-17/h3-5,8H,1-2,6-7,10H2,(H,20,21)
InChIKeyBYVCWQGQHGJKIR-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.07
Rot. Bonds3

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

1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 24785815) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID24785815
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H15ClN2OS/c18-12-5-3-4-11(8-12)10-22-17-14-7-2-1-6-13(14)15(9-19)16(21)20-17/h3-5,8H,1-2,6-7,10H2,(H,20,21)
InChIKeyBYVCWQGQHGJKIR-UHFFFAOYSA-N
XLogP4.07
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 24785815) is 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is BYVCWQGQHGJKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-12-5-3-4-11(8-12)10-22-17-14-7-2-1-6-13(14)15(9-19)16(21)20-17/h3-5,8H,1-2,6-7,10H2,(H,20,21).
What are the key properties of 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 330.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 24785815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).