3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide

C12H13N3O2S — CID 110493537

IUPAC3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C12H13N3O2S/c1-7(2)3-10(16)13-5-8-4-9-11(17)14-6-15-12(9)18-8/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15,17)
InChIKeyMJKRPTBRDWPJSY-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.57
Rot. Bonds3

About 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide

3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide (PubChem CID 110493537) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide
PubChem CID110493537
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C12H13N3O2S/c1-7(2)3-10(16)13-5-8-4-9-11(17)14-6-15-12(9)18-8/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15,17)
InChIKeyMJKRPTBRDWPJSY-UHFFFAOYSA-N
XLogP1.57
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide (CID 110493537) is 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide is CC(C)=CC(=O)NCc1cc2c(=O)[nH]cnc2s1.
What is the InChIKey of 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide?
The InChIKey is MJKRPTBRDWPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7(2)3-10(16)13-5-8-4-9-11(17)14-6-15-12(9)18-8/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15,17).
What are the key properties of 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide?
3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide has a molecular weight of 263.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]but-2-enamide is sourced from PubChem (CID 110493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).