ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C18H18N2O3S — CID 2791824

IUPACethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)12(3)20-10-19-16-15(17(20)21)14(9-24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3
InChIKeyFKXQLWWHTANTSJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 2791824) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID2791824
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)12(3)20-10-19-16-15(17(20)21)14(9-24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3
InChIKeyFKXQLWWHTANTSJ-UHFFFAOYSA-N
XLogP3.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 2791824) is ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is FKXQLWWHTANTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-23-18(22)12(3)20-10-19-16-15(17(20)21)14(9-24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 342.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 2791824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).