5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole

C13H15N3OS — CID 71998078

IUPAC5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc2c(c1)CN(c1nc(C)ns1)CC2
InChIInChI=1S/C13H15N3OS/c1-9-14-13(18-15-9)16-6-5-10-3-4-12(17-2)7-11(10)8-16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyUODZRLKQBITIMY-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds2

About 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole

5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 71998078) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID71998078
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc2c(c1)CN(c1nc(C)ns1)CC2
InChIInChI=1S/C13H15N3OS/c1-9-14-13(18-15-9)16-6-5-10-3-4-12(17-2)7-11(10)8-16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyUODZRLKQBITIMY-UHFFFAOYSA-N
XLogP2.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole (CID 71998078) is 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole is COc1ccc2c(c1)CN(c1nc(C)ns1)CC2.
What is the InChIKey of 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is UODZRLKQBITIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-14-13(18-15-9)16-6-5-10-3-4-12(17-2)7-11(10)8-16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole?
5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 261.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 71998078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).