2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H19N5O2S — CID 646014

IUPAC2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H19N5O2S/c1-14(26)15-6-8-18(9-7-15)25-20(21-22-23-25)28-13-19(27)24-11-10-16-4-2-3-5-17(16)12-24/h2-9H,10-13H2,1H3
InChIKeyHWGUMZACQGCCJV-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 646014) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID646014
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H19N5O2S/c1-14(26)15-6-8-18(9-7-15)25-20(21-22-23-25)28-13-19(27)24-11-10-16-4-2-3-5-17(16)12-24/h2-9H,10-13H2,1H3
InChIKeyHWGUMZACQGCCJV-UHFFFAOYSA-N
XLogP2.54
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 649899
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 1164138
1-{[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydroquinoline
CID 1250302
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485684
1-Phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493568
1-(4-fluorobenzoyl)-3-[(1-phenyl-1H-tetrazol-5-yl)thio]-2-azepanone
CID 2909103
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071313

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 646014) is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HWGUMZACQGCCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14(26)15-6-8-18(9-7-15)25-20(21-22-23-25)28-13-19(27)24-11-10-16-4-2-3-5-17(16)12-24/h2-9H,10-13H2,1H3.
What are the key properties of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 646014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).