ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C17H18ClN3O5S — CID 7748485

IUPACethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C17H18ClN3O5S/c1-4-26-16(24)11-8-19-17(27-3)21(15(11)23)9-14(22)20-10-5-6-13(25-2)12(18)7-10/h5-8H,4,9H2,1-3H3,(H,20,22)
InChIKeyIHVCLKZDLIRBNH-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.44
Rot. Bonds7

About ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748485) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748485
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Nameethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C17H18ClN3O5S/c1-4-26-16(24)11-8-19-17(27-3)21(15(11)23)9-14(22)20-10-5-6-13(25-2)12(18)7-10/h5-8H,4,9H2,1-3H3,(H,20,22)
InChIKeyIHVCLKZDLIRBNH-UHFFFAOYSA-N
XLogP2.44
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748548
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108955430
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53097761
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 86997374
N-(3-chloro-4-methoxyphenyl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893997
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767925
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
CID 38012801
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039007
ethyl 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501132

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748485) is ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O.
What is the InChIKey of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is IHVCLKZDLIRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-4-26-16(24)11-8-19-17(27-3)21(15(11)23)9-14(22)20-10-5-6-13(25-2)12(18)7-10/h5-8H,4,9H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).