4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile

C16H10N2OS — CID 141275216

IUPAC4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile
SMILESN#Cc1ncc(O)c2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C16H10N2OS/c17-9-15-14-8-12(20-11-4-2-1-3-5-11)6-7-13(14)16(19)10-18-15/h1-8,10,19H
InChIKeyCYZLFLMTWWRDBY-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.96
Rot. Bonds2

About 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile

4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile (PubChem CID 141275216) has the molecular formula C16H10N2OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile
PubChem CID141275216
Molecular FormulaC16H10N2OS
Molecular Weight278.34 g/mol
Exact Mass278.05
IUPAC Name4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile
SMILESN#Cc1ncc(O)c2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C16H10N2OS/c17-9-15-14-8-12(20-11-4-2-1-3-5-11)6-7-13(14)16(19)10-18-15/h1-8,10,19H
InChIKeyCYZLFLMTWWRDBY-UHFFFAOYSA-N
XLogP3.96
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenylsulfanyl-2,1-benzoxazole-3-carbonitrile
CID 11064901
[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 139501646
acetonitrile;phenylsulfanylbenzene
CID 175483964
[4,7-bis(phenylsulfanyl)quinolin-3-yl]methanol
CID 71196808
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
7-pyridin-4-ylsulfanylisoquinolin-4-ol
CID 174742198
6-hydroxybenzo[f]quinoxaline-2,3-dicarbonitrile
CID 137082941
6-(3-hydroxyphenyl)sulfanylpyridine-3-carbonitrile
CID 104576652
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
2-(3-hydroxyphenyl)sulfanylquinoline-4-carbonitrile
CID 104590924
1-benzyl-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-8-carbonitrile
CID 141351984
4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
CID 69068155

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile?
The IUPAC name of 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile (CID 141275216) is 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile.
What is the SMILES notation for 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile?
The canonical SMILES for 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile is N#Cc1ncc(O)c2ccc(Sc3ccccc3)cc12.
What is the InChIKey of 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile?
The InChIKey is CYZLFLMTWWRDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2OS/c17-9-15-14-8-12(20-11-4-2-1-3-5-11)6-7-13(14)16(19)10-18-15/h1-8,10,19H.
What are the key properties of 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile?
4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile is sourced from PubChem (CID 141275216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).