(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate

C16H14N2O4S — CID 135775930

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4S/c1-10(22-11-5-3-2-4-6-11)16(20)21-9-13-17-12-7-8-23-14(12)15(19)18-13/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKeyOOQLFDSLKMDIDT-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.50
Rot. Bonds5

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate (PubChem CID 135775930) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate
PubChem CID135775930
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4S/c1-10(22-11-5-3-2-4-6-11)16(20)21-9-13-17-12-7-8-23-14(12)15(19)18-13/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKeyOOQLFDSLKMDIDT-UHFFFAOYSA-N
XLogP2.50
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate (CID 135775930) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate is CC(Oc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate?
The InChIKey is OOQLFDSLKMDIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10(22-11-5-3-2-4-6-11)16(20)21-9-13-17-12-7-8-23-14(12)15(19)18-13/h2-8,10H,9H2,1H3,(H,17,18,19).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate has a molecular weight of 330.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxypropanoate is sourced from PubChem (CID 135775930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).