3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

C20H23N3O4S — CID 9319426

IUPAC3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccco3)oc1=S)CC2
InChIInChI=1S/C20H23N3O4S/c1-3-24-17-10-14-7-8-22(12-15(14)11-18(17)25-4-2)13-23-20(28)27-19(21-23)16-6-5-9-26-16/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
InChIKeyYGVYENOJZPLDMX-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.28
Rot. Bonds7

About 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 9319426) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
PubChem CID9319426
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccco3)oc1=S)CC2
InChIInChI=1S/C20H23N3O4S/c1-3-24-17-10-14-7-8-22(12-15(14)11-18(17)25-4-2)13-23-20(28)27-19(21-23)16-6-5-9-26-16/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
InChIKeyYGVYENOJZPLDMX-UHFFFAOYSA-N
XLogP4.28
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9319434
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319535
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 17456213
1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
CID 9319549
3-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9320681
5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 4858544
5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7301237
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (CID 9319426) is 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is CCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccco3)oc1=S)CC2.
What is the InChIKey of 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is YGVYENOJZPLDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-24-17-10-14-7-8-22(12-15(14)11-18(17)25-4-2)13-23-20(28)27-19(21-23)16-6-5-9-26-16/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3.
What are the key properties of 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 401.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9319426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).