ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate

C25H22N4O4S — CID 46331995

IUPACethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C25H22N4O4S/c1-2-33-24(31)18-9-3-4-10-19(18)27-25(32)28-20-11-5-6-12-21(20)34-16-17-15-23(30)29-14-8-7-13-22(29)26-17/h3-15H,2,16H2,1H3,(H2,27,28,32)
InChIKeySUUAONBNUBTJGO-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.81
Rot. Bonds7

About ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate

ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate (PubChem CID 46331995) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
PubChem CID46331995
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Nameethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C25H22N4O4S/c1-2-33-24(31)18-9-3-4-10-19(18)27-25(32)28-20-11-5-6-12-21(20)34-16-17-15-23(30)29-14-8-7-13-22(29)26-17/h3-15H,2,16H2,1H3,(H2,27,28,32)
InChIKeySUUAONBNUBTJGO-UHFFFAOYSA-N
XLogP4.81
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46331981
ethyl 2-[[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46355958
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331971
ethyl 2-[[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356326
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356701
ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
CID 46331957
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55404463
methyl 2-[[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46355905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate (CID 46331995) is ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The InChIKey is SUUAONBNUBTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-2-33-24(31)18-9-3-4-10-19(18)27-25(32)28-20-11-5-6-12-21(20)34-16-17-15-23(30)29-14-8-7-13-22(29)26-17/h3-15H,2,16H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate has a molecular weight of 474.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46331995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).