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

C13H14N4OS2 — CID 711745

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C13H14N4OS2/c14-12-15-16-13(20-12)19-8-11(18)17-6-5-9-3-1-2-4-10(9)7-17/h1-4H,5-8H2,(H2,14,15)
InChIKeyWGJSANPUQGAPAB-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.80
Rot. Bonds3

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 711745) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID711745
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C13H14N4OS2/c14-12-15-16-13(20-12)19-8-11(18)17-6-5-9-3-1-2-4-10(9)7-17/h1-4H,5-8H2,(H2,14,15)
InChIKeyWGJSANPUQGAPAB-UHFFFAOYSA-N
XLogP1.80
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 711745) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Nc1nnc(SCC(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is WGJSANPUQGAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c14-12-15-16-13(20-12)19-8-11(18)17-6-5-9-3-1-2-4-10(9)7-17/h1-4H,5-8H2,(H2,14,15).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 306.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 711745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).