methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate

C12H14N2O4S — CID 59351712

IUPACmethyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCCc1cc2c(=O)n(C(C)C(=O)OC)c(=O)[nH]c2s1
InChIInChI=1S/C12H14N2O4S/c1-4-7-5-8-9(19-7)13-12(17)14(10(8)15)6(2)11(16)18-3/h5-6H,4H2,1-3H3,(H,13,17)
InChIKeyOAGVOCICZQJVCN-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate

methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 59351712) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID59351712
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCCc1cc2c(=O)n(C(C)C(=O)OC)c(=O)[nH]c2s1
InChIInChI=1S/C12H14N2O4S/c1-4-7-5-8-9(19-7)13-12(17)14(10(8)15)6(2)11(16)18-3/h5-6H,4H2,1-3H3,(H,13,17)
InChIKeyOAGVOCICZQJVCN-UHFFFAOYSA-N
XLogP1.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate (CID 59351712) is methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate is CCc1cc2c(=O)n(C(C)C(=O)OC)c(=O)[nH]c2s1.
What is the InChIKey of methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is OAGVOCICZQJVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-4-7-5-8-9(19-7)13-12(17)14(10(8)15)6(2)11(16)18-3/h5-6H,4H2,1-3H3,(H,13,17).
What are the key properties of methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate?
methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 282.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 59351712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).