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

C14H13N3O3S2 — CID 4882700

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1noc(C)c1COC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C14H13N3O3S2/c1-8-11(9(2)20-17-8)5-19-12(18)6-22-14-10-3-4-21-13(10)15-7-16-14/h3-4,7H,5-6H2,1-2H3
InChIKeyAKCYGSCINGHQCO-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.13
Rot. Bonds5

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 4882700) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID4882700
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1noc(C)c1COC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C14H13N3O3S2/c1-8-11(9(2)20-17-8)5-19-12(18)6-22-14-10-3-4-21-13(10)15-7-16-14/h3-4,7H,5-6H2,1-2H3
InChIKeyAKCYGSCINGHQCO-UHFFFAOYSA-N
XLogP3.13
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 4882700) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is Cc1noc(C)c1COC(=O)CSc1ncnc2sccc12.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is AKCYGSCINGHQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-8-11(9(2)20-17-8)5-19-12(18)6-22-14-10-3-4-21-13(10)15-7-16-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 335.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 4882700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).