4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile

C19H18N2OS — CID 51168790

IUPAC4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H18N2OS/c20-11-15-5-7-16(8-6-15)13-23-14-19(22)21-10-9-17-3-1-2-4-18(17)12-21/h1-8H,9-10,12-14H2
InChIKeyUREFDQKOYFDDPR-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.38
Rot. Bonds4

About 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile

4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile (PubChem CID 51168790) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
PubChem CID51168790
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H18N2OS/c20-11-15-5-7-16(8-6-15)13-23-14-19(22)21-10-9-17-3-1-2-4-18(17)12-21/h1-8H,9-10,12-14H2
InChIKeyUREFDQKOYFDDPR-UHFFFAOYSA-N
XLogP3.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196044
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 55759920

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile (CID 51168790) is 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile?
The InChIKey is UREFDQKOYFDDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c20-11-15-5-7-16(8-6-15)13-23-14-19(22)21-10-9-17-3-1-2-4-18(17)12-21/h1-8H,9-10,12-14H2.
What are the key properties of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile?
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile has a molecular weight of 322.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 51168790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).