(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C17H14N2O4S — CID 47009528

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H14N2O4S/c20-13(14-4-3-9-24-14)6-7-17(22)23-11-12-10-16(21)19-8-2-1-5-15(19)18-12/h1-5,8-10H,6-7,11H2
InChIKeyXYKYOOFPFRNTQQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.46
Rot. Bonds6

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

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 47009528) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID47009528
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H14N2O4S/c20-13(14-4-3-9-24-14)6-7-17(22)23-11-12-10-16(21)19-8-2-1-5-15(19)18-12/h1-5,8-10H,6-7,11H2
InChIKeyXYKYOOFPFRNTQQ-UHFFFAOYSA-N
XLogP2.46
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7537217
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-thiophen-3-ylpropanoate
CID 47009919
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2467432
(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 thiophene-3-carboxylate
CID 17471308
(4-oxopyrido[1,2-a]pyrimidin-2-yl) thiophene-2-carboxylate
CID 10540095
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 46812596
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 92518637
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55404683

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 47009528) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1cc(=O)n2ccccc2n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XYKYOOFPFRNTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-13(14-4-3-9-24-14)6-7-17(22)23-11-12-10-16(21)19-8-2-1-5-15(19)18-12/h1-5,8-10H,6-7,11H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 342.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 47009528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).