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

C17H18N4O2S — CID 133273541

IUPAC7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCc4ccc(OC)cc4C3)sc2n1
InChIInChI=1S/C17H18N4O2S/c1-3-13-9-15(22)21-16(18-13)24-17(19-21)20-7-6-11-4-5-14(23-2)8-12(11)10-20/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyOZUVCOVMOSWCLA-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.28
Rot. Bonds3

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

7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133273541) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133273541
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCc4ccc(OC)cc4C3)sc2n1
InChIInChI=1S/C17H18N4O2S/c1-3-13-9-15(22)21-16(18-13)24-17(19-21)20-7-6-11-4-5-14(23-2)8-12(11)10-20/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyOZUVCOVMOSWCLA-UHFFFAOYSA-N
XLogP2.28
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133273541) is 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3CCc4ccc(OC)cc4C3)sc2n1.
What is the InChIKey of 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OZUVCOVMOSWCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-13-9-15(22)21-16(18-13)24-17(19-21)20-7-6-11-4-5-14(23-2)8-12(11)10-20/h4-5,8-9H,3,6-7,10H2,1-2H3.
What are the key properties of 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133273541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).