3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C20H20ClN2OS+ — CID 4747408

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCc1[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H19ClN2OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(23-18)25-12-19(24)13-7-9-14(21)10-8-13/h7-10H,2-6,12H2,1H3/p+1
InChIKeySHTJVIIQMURCII-UHFFFAOYSA-O
MW371.91 g/mol
LogP4.44
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 4747408) has the molecular formula C20H20ClN2OS+ and a molecular weight of 371.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID4747408
Molecular FormulaC20H20ClN2OS+
Molecular Weight371.91 g/mol
Exact Mass371.10
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCc1[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H19ClN2OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(23-18)25-12-19(24)13-7-9-14(21)10-8-13/h7-10H,2-6,12H2,1H3/p+1
InChIKeySHTJVIIQMURCII-UHFFFAOYSA-O
XLogP4.44
TPSA55.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile with MolForge

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4746827
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
CID 6961883
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1121582
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridin-1-ium-3,5-dicarbonitrile
CID 6961526
N-[4-[2-(4-chlorophenyl)sulfanylacetyl]phenyl]butanamide
CID 7434036

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 4747408) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is CCc1[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is SHTJVIIQMURCII-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(23-18)25-12-19(24)13-7-9-14(21)10-8-13/h7-10H,2-6,12H2,1H3/p+1.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 371.91 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 4747408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).