(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate

C17H13ClN2O3S — CID 18199830

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(22)23-10-12-8-16(21)20-9-11(18)6-7-15(20)19-12/h2-9H,10H2,1H3
InChIKeyCBZOWDAJRXMZKW-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.43
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate (PubChem CID 18199830) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
PubChem CID18199830
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(22)23-10-12-8-16(21)20-9-11(18)6-7-15(20)19-12/h2-9H,10H2,1H3
InChIKeyCBZOWDAJRXMZKW-UHFFFAOYSA-N
XLogP3.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 43033356
(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 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate (CID 18199830) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate?
The InChIKey is CBZOWDAJRXMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(22)23-10-12-8-16(21)20-9-11(18)6-7-15(20)19-12/h2-9H,10H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate has a molecular weight of 360.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 18199830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).