ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate

C24H25N3O5S — CID 46305318

IUPACethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)oc(C)c1C(C)=O
InChIInChI=1S/C24H25N3O5S/c1-6-31-24(30)21-20(13(2)28)14(3)32-23(21)27-22(29)15(4)33-19-12-18(25-16(5)26-19)17-10-8-7-9-11-17/h7-12,15H,6H2,1-5H3,(H,27,29)
InChIKeyYWYYOLRUKHDRKH-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.85
Rot. Bonds8

About ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate

ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate (PubChem CID 46305318) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
PubChem CID46305318
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)oc(C)c1C(C)=O
InChIInChI=1S/C24H25N3O5S/c1-6-31-24(30)21-20(13(2)28)14(3)32-23(21)27-22(29)15(4)33-19-12-18(25-16(5)26-19)17-10-8-7-9-11-17/h7-12,15H,6H2,1-5H3,(H,27,29)
InChIKeyYWYYOLRUKHDRKH-UHFFFAOYSA-N
XLogP4.85
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-acetyl-5-methyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303783
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305075
diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46302093
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate (CID 46305318) is ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate?
The InChIKey is YWYYOLRUKHDRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-6-31-24(30)21-20(13(2)28)14(3)32-23(21)27-22(29)15(4)33-19-12-18(25-16(5)26-19)17-10-8-7-9-11-17/h7-12,15H,6H2,1-5H3,(H,27,29).
What are the key properties of ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate is sourced from PubChem (CID 46305318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).