methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C12H13N3O4S — CID 65441237

IUPACmethyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C(Cn1cnc2sccc2c1=O)NC(C)=O
InChIInChI=1S/C12H13N3O4S/c1-7(16)14-9(12(18)19-2)5-15-6-13-10-8(11(15)17)3-4-20-10/h3-4,6,9H,5H2,1-2H3,(H,14,16)
InChIKeyNCOMZIJBZOZEQD-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.14
Rot. Bonds4

About methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 65441237) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID65441237
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C(Cn1cnc2sccc2c1=O)NC(C)=O
InChIInChI=1S/C12H13N3O4S/c1-7(16)14-9(12(18)19-2)5-15-6-13-10-8(11(15)17)3-4-20-10/h3-4,6,9H,5H2,1-2H3,(H,14,16)
InChIKeyNCOMZIJBZOZEQD-UHFFFAOYSA-N
XLogP0.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 65441237) is methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is COC(=O)C(Cn1cnc2sccc2c1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is NCOMZIJBZOZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-7(16)14-9(12(18)19-2)5-15-6-13-10-8(11(15)17)3-4-20-10/h3-4,6,9H,5H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 295.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 65441237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).