2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17BrN4OS — CID 133309031

IUPAC2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCc4cccc(Br)c4C3)sc2n1
InChIInChI=1S/C17H17BrN4OS/c1-2-4-12-9-15(23)22-16(19-12)24-17(20-22)21-8-7-11-5-3-6-14(18)13(11)10-21/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyVTDDHWGPOIICKS-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.43
Rot. Bonds3

About 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133309031) has the molecular formula C17H17BrN4OS and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133309031
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC Name2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCc4cccc(Br)c4C3)sc2n1
InChIInChI=1S/C17H17BrN4OS/c1-2-4-12-9-15(23)22-16(19-12)24-17(20-22)21-8-7-11-5-3-6-14(18)13(11)10-21/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyVTDDHWGPOIICKS-UHFFFAOYSA-N
XLogP3.43
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133309031) is 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCc4cccc(Br)c4C3)sc2n1.
What is the InChIKey of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VTDDHWGPOIICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-2-4-12-9-15(23)22-16(19-12)24-17(20-22)21-8-7-11-5-3-6-14(18)13(11)10-21/h3,5-6,9H,2,4,7-8,10H2,1H3.
What are the key properties of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 405.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).