2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H21N4OS2+ — CID 7294441

IUPAC2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccs3)[NH+]3CCc4ccccc4C3)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/p+1/t17-/m0/s1
InChIKeyRFKQULFNEQBLQR-KRWDZBQOSA-O
MW397.55 g/mol
LogP2.85
Rot. Bonds4

About 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294441) has the molecular formula C20H21N4OS2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7294441
Molecular FormulaC20H21N4OS2+
Molecular Weight397.55 g/mol
Exact Mass397.12
IUPAC Name2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccs3)[NH+]3CCc4ccccc4C3)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/p+1/t17-/m0/s1
InChIKeyRFKQULFNEQBLQR-KRWDZBQOSA-O
XLogP2.85
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

2-ethyl-5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294443
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone
CID 7294502
5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294037
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
2-methyl-5-[(S)-phenyl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104775
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
2-methyl-5-[(S)-(4-propan-2-ylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104991
5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105393
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
2-ethyl-5-[morpholin-4-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576148
5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105449
2-ethyl-5-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294441) is 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccs3)[NH+]3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RFKQULFNEQBLQR-KRWDZBQOSA-O. 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/p+1/t17-/m0/s1.
What are the key properties of 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 397.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).