(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate

C16H14N2O3S — CID 47009919

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate
SMILESO=C(CCc1ccsc1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C16H14N2O3S/c19-15-9-13(17-14-3-1-2-7-18(14)15)10-21-16(20)5-4-12-6-8-22-11-12/h1-3,6-9,11H,4-5,10H2
InChIKeyFILZKGNLOGKQHF-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.43
Rot. Bonds5

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate (PubChem CID 47009919) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate
PubChem CID47009919
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate
SMILESO=C(CCc1ccsc1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C16H14N2O3S/c19-15-9-13(17-14-3-1-2-7-18(14)15)10-21-16(20)5-4-12-6-8-22-11-12/h1-3,6-9,11H,4-5,10H2
InChIKeyFILZKGNLOGKQHF-UHFFFAOYSA-N
XLogP2.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
CID 17471308
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 47009528
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-thiophen-3-ylpropanoate
CID 47007872
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088842
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-thiophen-3-ylacetate
CID 3903214
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-phenylethyl)benzoate
CID 18203378
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 42895383
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55404683
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 17424407

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate (CID 47009919) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate is O=C(CCc1ccsc1)OCc1cc(=O)n2ccccc2n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate?
The InChIKey is FILZKGNLOGKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15-9-13(17-14-3-1-2-7-18(14)15)10-21-16(20)5-4-12-6-8-22-11-12/h1-3,6-9,11H,4-5,10H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate has a molecular weight of 314.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 47009919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).