ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate

C13H16N2O3S — CID 58334016

IUPACethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
SMILESCCCc1cc2c(=O)[nH]c(CC(=O)OCC)nc2s1
InChIInChI=1S/C13H16N2O3S/c1-3-5-8-6-9-12(17)14-10(15-13(9)19-8)7-11(16)18-4-2/h6H,3-5,7H2,1-2H3,(H,14,15,17)
InChIKeyIPTCZLKXHNKNPB-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.04
Rot. Bonds5

About ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate

ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate (PubChem CID 58334016) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
PubChem CID58334016
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
SMILESCCCc1cc2c(=O)[nH]c(CC(=O)OCC)nc2s1
InChIInChI=1S/C13H16N2O3S/c1-3-5-8-6-9-12(17)14-10(15-13(9)19-8)7-11(16)18-4-2/h6H,3-5,7H2,1-2H3,(H,14,15,17)
InChIKeyIPTCZLKXHNKNPB-UHFFFAOYSA-N
XLogP2.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate (CID 58334016) is ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate is CCCc1cc2c(=O)[nH]c(CC(=O)OCC)nc2s1.
What is the InChIKey of ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate?
The InChIKey is IPTCZLKXHNKNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-5-8-6-9-12(17)14-10(15-13(9)19-8)7-11(16)18-4-2/h6H,3-5,7H2,1-2H3,(H,14,15,17).
What are the key properties of ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate?
ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate has a molecular weight of 280.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate is sourced from PubChem (CID 58334016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).