5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H20N4OS2 — CID 18576335

IUPAC5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccs3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C20H20N4OS2/c1-2-16-21-20-24(22-16)19(25)18(27-20)17(15-8-5-11-26-15)23-10-9-13-6-3-4-7-14(13)12-23/h3-8,11,17,25H,2,9-10,12H2,1H3
InChIKeyRFKQULFNEQBLQR-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.27
Rot. Bonds4

About 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 18576335) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID18576335
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccs3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C20H20N4OS2/c1-2-16-21-20-24(22-16)19(25)18(27-20)17(15-8-5-11-26-15)23-10-9-13-6-3-4-7-14(13)12-23/h3-8,11,17,25H,2,9-10,12H2,1H3
InChIKeyRFKQULFNEQBLQR-UHFFFAOYSA-N
XLogP4.27
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 18576335) is 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3cccs3)N3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RFKQULFNEQBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-2-16-21-20-24(22-16)19(25)18(27-20)17(15-8-5-11-26-15)23-10-9-13-6-3-4-7-14(13)12-23/h3-8,11,17,25H,2,9-10,12H2,1H3.
What are the key properties of 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 396.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 18576335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).