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

C16H17N3O6S — CID 7716425

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)s1
InChIInChI=1S/C16H17N3O6S/c1-8-3-5-11(26-8)9(20)4-6-12(22)25-7-10(21)13-14(17)19(2)16(24)18-15(13)23/h3,5H,4,6-7,17H2,1-2H3,(H,18,23,24)
InChIKeyWNTOJWXEMYTROK-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.41
Rot. Bonds7

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

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7716425) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7716425
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)s1
InChIInChI=1S/C16H17N3O6S/c1-8-3-5-11(26-8)9(20)4-6-12(22)25-7-10(21)13-14(17)19(2)16(24)18-15(13)23/h3,5H,4,6-7,17H2,1-2H3,(H,18,23,24)
InChIKeyWNTOJWXEMYTROK-UHFFFAOYSA-N
XLogP0.41
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7715552
[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] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7702059
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7698017
[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-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7699886
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
CID 78862381
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704559
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7715947
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7701190

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7716425) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)s1.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is WNTOJWXEMYTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-8-3-5-11(26-8)9(20)4-6-12(22)25-7-10(21)13-14(17)19(2)16(24)18-15(13)23/h3,5H,4,6-7,17H2,1-2H3,(H,18,23,24).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 379.39 g/mol, XLogP of 0.41, 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-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7716425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).