(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate

C23H20N2O4S — CID 24979353

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-8-9-17(10-15(14)2)28-12-20(26)29-11-19-24-22(27)21-18(13-30-23(21)25-19)16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyCNLRGWLFLGZBLI-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.39
Rot. Bonds6

About (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate (PubChem CID 24979353) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
PubChem CID24979353
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-8-9-17(10-15(14)2)28-12-20(26)29-11-19-24-22(27)21-18(13-30-23(21)25-19)16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyCNLRGWLFLGZBLI-UHFFFAOYSA-N
XLogP4.39
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate (CID 24979353) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1C.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is CNLRGWLFLGZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-8-9-17(10-15(14)2)28-12-20(26)29-11-19-24-22(27)21-18(13-30-23(21)25-19)16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 420.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 24979353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).