1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22N4O3S — CID 51318144

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-4-15-18-17(20-19-15)25-10-16(22)21-6-5-11-7-13(23-2)14(24-3)8-12(11)9-21/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20)
InChIKeyIIXIBENUTMICHK-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.06
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 51318144) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID51318144
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-4-15-18-17(20-19-15)25-10-16(22)21-6-5-11-7-13(23-2)14(24-3)8-12(11)9-21/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20)
InChIKeyIIXIBENUTMICHK-UHFFFAOYSA-N
XLogP2.06
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17387761
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 46482366
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 40507352
ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 27966437
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 54693366
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55401442
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 51318144) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n[nH]1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IIXIBENUTMICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-15-18-17(20-19-15)25-10-16(22)21-6-5-11-7-13(23-2)14(24-3)8-12(11)9-21/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 51318144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).