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

C23H20N2OS — CID 57398058

IUPAC3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3-c3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C23H20N2OS/c24-14-21-19-12-6-7-13-20(19)23(25-22(21)26)27-15-17-10-4-5-11-18(17)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-13,15H2,(H,25,26)
InChIKeyAPDWIRXKTIBTLK-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.08
Rot. Bonds4

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

3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57398058) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57398058
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3-c3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C23H20N2OS/c24-14-21-19-12-6-7-13-20(19)23(25-22(21)26)27-15-17-10-4-5-11-18(17)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-13,15H2,(H,25,26)
InChIKeyAPDWIRXKTIBTLK-UHFFFAOYSA-N
XLogP5.08
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57398058) is 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3ccccc3-c3ccccc3)[nH]c1=O)CCCC2.
What is the InChIKey of 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is APDWIRXKTIBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c24-14-21-19-12-6-7-13-20(19)23(25-22(21)26)27-15-17-10-4-5-11-18(17)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-13,15H2,(H,25,26).
What are the key properties of 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 372.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57398058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).