3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

C20H21N3O4S — CID 43063654

IUPAC3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1nc(-c3ccccc3)oc1=S)CC2O
InChIInChI=1S/C20H21N3O4S/c1-25-16-8-9-17(26-2)18-14(16)10-22(11-15(18)24)12-23-20(28)27-19(21-23)13-6-4-3-5-7-13/h3-9,15,24H,10-12H2,1-2H3
InChIKeyCYMRTPNRKFFBHZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.40
Rot. Bonds5

About 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 43063654) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID43063654
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1nc(-c3ccccc3)oc1=S)CC2O
InChIInChI=1S/C20H21N3O4S/c1-25-16-8-9-17(26-2)18-14(16)10-22(11-15(18)24)12-23-20(28)27-19(21-23)13-6-4-3-5-7-13/h3-9,15,24H,10-12H2,1-2H3
InChIKeyCYMRTPNRKFFBHZ-UHFFFAOYSA-N
XLogP3.40
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 43063654) is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is COc1ccc(OC)c2c1CN(Cn1nc(-c3ccccc3)oc1=S)CC2O.
What is the InChIKey of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is CYMRTPNRKFFBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-16-8-9-17(26-2)18-14(16)10-22(11-15(18)24)12-23-20(28)27-19(21-23)13-6-4-3-5-7-13/h3-9,15,24H,10-12H2,1-2H3.
What are the key properties of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 399.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 43063654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).