(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C22H14ClN5O3S — CID 46435649

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C22H14ClN5O3S/c23-14-8-9-18-24-15(11-19(29)27(18)12-14)13-31-22(30)20-25-21(17-7-4-10-32-17)28(26-20)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyIIIJXUHJQRUSOQ-UHFFFAOYSA-N
MW463.91 g/mol
LogP4.01
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46435649) has the molecular formula C22H14ClN5O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46435649
Molecular FormulaC22H14ClN5O3S
Molecular Weight463.91 g/mol
Exact Mass463.05
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C22H14ClN5O3S/c23-14-8-9-18-24-15(11-19(29)27(18)12-14)13-31-22(30)20-25-21(17-7-4-10-32-17)28(26-20)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyIIIJXUHJQRUSOQ-UHFFFAOYSA-N
XLogP4.01
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503730
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18277711
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 8520416

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46435649) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is IIIJXUHJQRUSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O3S/c23-14-8-9-18-24-15(11-19(29)27(18)12-14)13-31-22(30)20-25-21(17-7-4-10-32-17)28(26-20)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 463.91 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46435649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).