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

C17H15BrN2OS — CID 90137675

IUPAC1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccc(Br)cc3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H15BrN2OS/c18-12-7-5-11(6-8-12)10-22-17-14-4-2-1-3-13(14)15(9-19)16(21)20-17/h5-8H,1-4,10H2,(H,20,21)
InChIKeyNJCJIOPCRNFXST-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.18
Rot. Bonds3

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

1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 90137675) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID90137675
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccc(Br)cc3)[nH]c1=O)CCCC2
InChIInChI=1S/C17H15BrN2OS/c18-12-7-5-11(6-8-12)10-22-17-14-4-2-1-3-13(14)15(9-19)16(21)20-17/h5-8H,1-4,10H2,(H,20,21)
InChIKeyNJCJIOPCRNFXST-UHFFFAOYSA-N
XLogP4.18
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 90137675) is 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3ccc(Br)cc3)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is NJCJIOPCRNFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c18-12-7-5-11(6-8-12)10-22-17-14-4-2-1-3-13(14)15(9-19)16(21)20-17/h5-8H,1-4,10H2,(H,20,21).
What are the key properties of 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 375.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90137675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).