2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol

C18H15F3N5OS+ — CID 87730364

IUPAC2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol
SMILESNc1ncnc2sc(C3=C(c4ccccc4)N=C[N+]3(CCO)C(F)(F)F)cc12
InChIInChI=1S/C18H15F3N5OS/c19-18(20,21)26(6-7-27)10-25-14(11-4-2-1-3-5-11)15(26)13-8-12-16(22)23-9-24-17(12)28-13/h1-5,8-10,27H,6-7H2,(H2,22,23,24)/q+1
InChIKeyZCAVUOXXNAJJBA-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.47
Rot. Bonds4

About 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol

2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol (PubChem CID 87730364) has the molecular formula C18H15F3N5OS+ and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol
PubChem CID87730364
Molecular FormulaC18H15F3N5OS+
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol
SMILESNc1ncnc2sc(C3=C(c4ccccc4)N=C[N+]3(CCO)C(F)(F)F)cc12
InChIInChI=1S/C18H15F3N5OS/c19-18(20,21)26(6-7-27)10-25-14(11-4-2-1-3-5-11)15(26)13-8-12-16(22)23-9-24-17(12)28-13/h1-5,8-10,27H,6-7H2,(H2,22,23,24)/q+1
InChIKeyZCAVUOXXNAJJBA-UHFFFAOYSA-N
XLogP3.47
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol (CID 87730364) is 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol is Nc1ncnc2sc(C3=C(c4ccccc4)N=C[N+]3(CCO)C(F)(F)F)cc12.
What is the InChIKey of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol?
The InChIKey is ZCAVUOXXNAJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N5OS/c19-18(20,21)26(6-7-27)10-25-14(11-4-2-1-3-5-11)15(26)13-8-12-16(22)23-9-24-17(12)28-13/h1-5,8-10,27H,6-7H2,(H2,22,23,24)/q+1.
What are the key properties of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol?
2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol has a molecular weight of 406.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenyl-1-(trifluoromethyl)imidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 87730364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).