ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

C16H14N2O3S — CID 731309

IUPACethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-2-21-13(19)8-18-10-17-15-14(16(18)20)12(9-22-15)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyYZKXHEIMPRXCGB-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 731309) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID731309
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Nameethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-2-21-13(19)8-18-10-17-15-14(16(18)20)12(9-22-15)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyYZKXHEIMPRXCGB-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 731309) is ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is CCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is YZKXHEIMPRXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-21-13(19)8-18-10-17-15-14(16(18)20)12(9-22-15)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3.
What are the key properties of ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 314.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 731309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).