[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C17H19N3O6S — CID 7715552

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)c(C)s1
InChIInChI=1S/C17H19N3O6S/c1-8-6-10(9(2)27-8)11(21)4-5-13(23)26-7-12(22)14-15(18)20(3)17(25)19-16(14)24/h6H,4-5,7,18H2,1-3H3,(H,19,24,25)
InChIKeyLXEZNNUOUSHPEF-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.72
Rot. Bonds7

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7715552) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7715552
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)c(C)s1
InChIInChI=1S/C17H19N3O6S/c1-8-6-10(9(2)27-8)11(21)4-5-13(23)26-7-12(22)14-15(18)20(3)17(25)19-16(14)24/h6H,4-5,7,18H2,1-3H3,(H,19,24,25)
InChIKeyLXEZNNUOUSHPEF-UHFFFAOYSA-N
XLogP0.72
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7716425
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7701683
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7699886
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7702059
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7698017
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457909
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7697476
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7696198
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704559

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7715552) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)c(C)s1.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is LXEZNNUOUSHPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-8-6-10(9(2)27-8)11(21)4-5-13(23)26-7-12(22)14-15(18)20(3)17(25)19-16(14)24/h6H,4-5,7,18H2,1-3H3,(H,19,24,25).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 393.42 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7715552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).