2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate

C16H21BrN2O4S — CID 129182574

IUPAC2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
SMILESCCC(C)(C)OC(=O)C(C)(C)n1c(=O)[nH]c2sc(Br)c(C)c2c1=O
InChIInChI=1S/C16H21BrN2O4S/c1-7-15(3,4)23-13(21)16(5,6)19-12(20)9-8(2)10(17)24-11(9)18-14(19)22/h7H2,1-6H3,(H,18,22)
InChIKeyDBYZLAYUKSIIAE-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.29
Rot. Bonds4

About 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate

2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate (PubChem CID 129182574) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
PubChem CID129182574
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
SMILESCCC(C)(C)OC(=O)C(C)(C)n1c(=O)[nH]c2sc(Br)c(C)c2c1=O
InChIInChI=1S/C16H21BrN2O4S/c1-7-15(3,4)23-13(21)16(5,6)19-12(20)9-8(2)10(17)24-11(9)18-14(19)22/h7H2,1-6H3,(H,18,22)
InChIKeyDBYZLAYUKSIIAE-UHFFFAOYSA-N
XLogP3.29
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The IUPAC name of 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate (CID 129182574) is 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The canonical SMILES for 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate is CCC(C)(C)OC(=O)C(C)(C)n1c(=O)[nH]c2sc(Br)c(C)c2c1=O.
What is the InChIKey of 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The InChIKey is DBYZLAYUKSIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-7-15(3,4)23-13(21)16(5,6)19-12(20)9-8(2)10(17)24-11(9)18-14(19)22/h7H2,1-6H3,(H,18,22).
What are the key properties of 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate has a molecular weight of 417.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 129182574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).