N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide

C23H18ClN3O3S — CID 46331743

IUPACN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C23H18ClN3O3S/c1-30-19-8-4-2-6-17(19)23(29)26-18-7-3-5-9-20(18)31-14-16-12-22(28)27-13-15(24)10-11-21(27)25-16/h2-13H,14H2,1H3,(H,26,29)
InChIKeySYGOYYADWUHMSH-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.90
Rot. Bonds6

About N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide

N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide (PubChem CID 46331743) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
PubChem CID46331743
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C23H18ClN3O3S/c1-30-19-8-4-2-6-17(19)23(29)26-18-7-3-5-9-20(18)31-14-16-12-22(28)27-13-15(24)10-11-21(27)25-16/h2-13H,14H2,1H3,(H,26,29)
InChIKeySYGOYYADWUHMSH-UHFFFAOYSA-N
XLogP4.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide with MolForge

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Related Compounds

methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
CID 46331734
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331929
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(2-methylphenyl)urea
CID 46356697
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-methylsulfanylbenzoate
CID 18199830

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide (CID 46331743) is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide?
The InChIKey is SYGOYYADWUHMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-30-19-8-4-2-6-17(19)23(29)26-18-7-3-5-9-20(18)31-14-16-12-22(28)27-13-15(24)10-11-21(27)25-16/h2-13H,14H2,1H3,(H,26,29).
What are the key properties of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide?
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide has a molecular weight of 451.94 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 46331743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).