(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate

C17H10FN3O3S2 — CID 20946550

IUPAC(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1ccccc1F
InChIInChI=1S/C17H10FN3O3S2/c18-12-5-2-1-4-11(12)16(23)24-9-10-8-14(22)21-17(19-10)26-15(20-21)13-6-3-7-25-13/h1-8H,9H2
InChIKeyDFIFLQLFNHHVBE-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.38
Rot. Bonds4

About (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate

(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate (PubChem CID 20946550) has the molecular formula C17H10FN3O3S2 and a molecular weight of 387.42 g/mol. Its IUPAC name is (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate
PubChem CID20946550
Molecular FormulaC17H10FN3O3S2
Molecular Weight387.42 g/mol
Exact Mass387.01
IUPAC Name(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1ccccc1F
InChIInChI=1S/C17H10FN3O3S2/c18-12-5-2-1-4-11(12)16(23)24-9-10-8-14(22)21-17(19-10)26-15(20-21)13-6-3-7-25-13/h1-8H,9H2
InChIKeyDFIFLQLFNHHVBE-UHFFFAOYSA-N
XLogP3.38
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate 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 (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate?
The IUPAC name of (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate (CID 20946550) is (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate is O=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1ccccc1F.
What is the InChIKey of (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate?
The InChIKey is DFIFLQLFNHHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O3S2/c18-12-5-2-1-4-11(12)16(23)24-9-10-8-14(22)21-17(19-10)26-15(20-21)13-6-3-7-25-13/h1-8H,9H2.
What are the key properties of (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate?
(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate has a molecular weight of 387.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate is sourced from PubChem (CID 20946550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).