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

C24H17ClFN3O4S — CID 43033356

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)Nc1ccc(F)cc1
InChIInChI=1S/C24H17ClFN3O4S/c25-15-5-10-21-27-18(11-23(31)29(21)12-15)13-33-24(32)19-3-1-2-4-20(19)34-14-22(30)28-17-8-6-16(26)7-9-17/h1-12H,13-14H2,(H,28,30)
InChIKeyWYNFLTGZQWUGBN-UHFFFAOYSA-N
MW497.94 g/mol
LogP4.57
Rot. Bonds7

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 43033356) has the molecular formula C24H17ClFN3O4S and a molecular weight of 497.94 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID43033356
Molecular FormulaC24H17ClFN3O4S
Molecular Weight497.94 g/mol
Exact Mass497.06
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)Nc1ccc(F)cc1
InChIInChI=1S/C24H17ClFN3O4S/c25-15-5-10-21-27-18(11-23(31)29(21)12-15)13-33-24(32)19-3-1-2-4-20(19)34-14-22(30)28-17-8-6-16(26)7-9-17/h1-12H,13-14H2,(H,28,30)
InChIKeyWYNFLTGZQWUGBN-UHFFFAOYSA-N
XLogP4.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 55405128
(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 3-fluorobenzoate
CID 18199866
(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 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356701
(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-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55478912

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 43033356) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)Nc1ccc(F)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is WYNFLTGZQWUGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O4S/c25-15-5-10-21-27-18(11-23(31)29(21)12-15)13-33-24(32)19-3-1-2-4-20(19)34-14-22(30)28-17-8-6-16(26)7-9-17/h1-12H,13-14H2,(H,28,30).
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 497.94 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 43033356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).