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

C18H16N2O4S — CID 7537217

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc2nc(COC(=O)CCC(=O)c3cccs3)cc(=O)n2c1
InChIInChI=1S/C18H16N2O4S/c1-12-4-6-16-19-13(9-17(22)20(16)10-12)11-24-18(23)7-5-14(21)15-3-2-8-25-15/h2-4,6,8-10H,5,7,11H2,1H3
InChIKeyYTKVKYAQELUHNO-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.77
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7537217) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7537217
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc2nc(COC(=O)CCC(=O)c3cccs3)cc(=O)n2c1
InChIInChI=1S/C18H16N2O4S/c1-12-4-6-16-19-13(9-17(22)20(16)10-12)11-24-18(23)7-5-14(21)15-3-2-8-25-15/h2-4,6,8-10H,5,7,11H2,1H3
InChIKeyYTKVKYAQELUHNO-UHFFFAOYSA-N
XLogP2.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 47009528
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 78723328
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 42915178
N-[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]thiophene-2-carboxamide
CID 22580503
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061727
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495844
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2467432
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 7548236
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8522637
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7537166

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 7537217) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc2nc(COC(=O)CCC(=O)c3cccs3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is YTKVKYAQELUHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-4-6-16-19-13(9-17(22)20(16)10-12)11-24-18(23)7-5-14(21)15-3-2-8-25-15/h2-4,6,8-10H,5,7,11H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 356.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7537217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).