1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

C23H17FN4O4S2 — CID 55562679

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)n2)cc1F
InChIInChI=1S/C23H17FN4O4S2/c1-12-5-6-14(8-16(12)24)20-26-21(32-27-20)13(2)31-18(29)9-28-11-25-22-19(23(28)30)15(10-34-22)17-4-3-7-33-17/h3-8,10-11,13H,9H2,1-2H3
InChIKeyWAUUFJOMZOCLHB-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.99
Rot. Bonds6

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 55562679) has the molecular formula C23H17FN4O4S2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID55562679
Molecular FormulaC23H17FN4O4S2
Molecular Weight496.55 g/mol
Exact Mass496.07
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)n2)cc1F
InChIInChI=1S/C23H17FN4O4S2/c1-12-5-6-14(8-16(12)24)20-26-21(32-27-20)13(2)31-18(29)9-28-11-25-22-19(23(28)30)15(10-34-22)17-4-3-7-33-17/h3-8,10-11,13H,9H2,1-2H3
InChIKeyWAUUFJOMZOCLHB-UHFFFAOYSA-N
XLogP4.99
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55528067
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368877
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55450178
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17458107
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
CID 55561753
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55423064
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368809
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 55562679) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is Cc1ccc(-c2noc(C(C)OC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is WAUUFJOMZOCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4S2/c1-12-5-6-14(8-16(12)24)20-26-21(32-27-20)13(2)31-18(29)9-28-11-25-22-19(23(28)30)15(10-34-22)17-4-3-7-33-17/h3-8,10-11,13H,9H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 496.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55562679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).