ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate

C11H12N2O4S — CID 112750457

IUPACethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c(=O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-2-17-8(14)3-5-13-7-4-6-18-9(7)10(15)12-11(13)16/h4,6H,2-3,5H2,1H3,(H,12,15,16)
InChIKeyZTWLEDZONQVNHL-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.70
Rot. Bonds4

About ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate

ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate (PubChem CID 112750457) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate
PubChem CID112750457
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Nameethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c(=O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-2-17-8(14)3-5-13-7-4-6-18-9(7)10(15)12-11(13)16/h4,6H,2-3,5H2,1H3,(H,12,15,16)
InChIKeyZTWLEDZONQVNHL-UHFFFAOYSA-N
XLogP0.70
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate (CID 112750457) is ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate is CCOC(=O)CCn1c(=O)[nH]c(=O)c2sccc21.
What is the InChIKey of ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate?
The InChIKey is ZTWLEDZONQVNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-17-8(14)3-5-13-7-4-6-18-9(7)10(15)12-11(13)16/h4,6H,2-3,5H2,1H3,(H,12,15,16).
What are the key properties of ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate?
ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate has a molecular weight of 268.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dioxothieno[3,2-d]pyrimidin-1-yl)propanoate is sourced from PubChem (CID 112750457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).