(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C17H12N4O3S2 — CID 7742545

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C17H12N4O3S2/c22-14(9-26-17-12-6-7-25-16(12)18-10-19-17)23-8-13-20-15(21-24-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyXGIFHXXVUWOAKT-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.58
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7742545) has the molecular formula C17H12N4O3S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7742545
Molecular FormulaC17H12N4O3S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C17H12N4O3S2/c22-14(9-26-17-12-6-7-25-16(12)18-10-19-17)23-8-13-20-15(21-24-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyXGIFHXXVUWOAKT-UHFFFAOYSA-N
XLogP3.58
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735658
3-phenyl-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 7889538
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8882872
3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8522998
3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
CID 16583265
(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736073
[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735582
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8551423

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7742545) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is O=C(CSc1ncnc2sccc12)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is XGIFHXXVUWOAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S2/c22-14(9-26-17-12-6-7-25-16(12)18-10-19-17)23-8-13-20-15(21-24-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 384.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7742545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).