(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate

C16H12N2O4S — CID 18100116

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C16H12N2O4S/c1-10(19)12-5-6-13(23-12)16(21)22-9-11-8-15(20)18-7-3-2-4-14(18)17-11/h2-8H,9H2,1H3
InChIKeySIGYVTVCQYVQIZ-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.32
Rot. Bonds4

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate (PubChem CID 18100116) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
PubChem CID18100116
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C16H12N2O4S/c1-10(19)12-5-6-13(23-12)16(21)22-9-11-8-15(20)18-7-3-2-4-14(18)17-11/h2-8H,9H2,1H3
InChIKeySIGYVTVCQYVQIZ-UHFFFAOYSA-N
XLogP2.32
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 2-benzoylbenzoate
CID 17424407
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 42895383
(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-(2-phenylethyl)benzoate
CID 18203378
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 166202122
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55404463
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42897218
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55405103
(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
methyl 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 51293876

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate (CID 18100116) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)s1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate?
The InChIKey is SIGYVTVCQYVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-10(19)12-5-6-13(23-12)16(21)22-9-11-8-15(20)18-7-3-2-4-14(18)17-11/h2-8H,9H2,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 2.32, 4 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 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18100116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).