2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C14H14BrN5O2S — CID 4770628

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2c(=O)n(NC(=O)Cn3cc(Br)c(C)n3)c(C)nc2s1
InChIInChI=1S/C14H14BrN5O2S/c1-7-4-10-13(23-7)16-9(3)20(14(10)22)18-12(21)6-19-5-11(15)8(2)17-19/h4-5H,6H2,1-3H3,(H,18,21)
InChIKeyGBVZOLFHVYAGCJ-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.11
Rot. Bonds3

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 4770628) has the molecular formula C14H14BrN5O2S and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID4770628
Molecular FormulaC14H14BrN5O2S
Molecular Weight396.27 g/mol
Exact Mass395.01
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2c(=O)n(NC(=O)Cn3cc(Br)c(C)n3)c(C)nc2s1
InChIInChI=1S/C14H14BrN5O2S/c1-7-4-10-13(23-7)16-9(3)20(14(10)22)18-12(21)6-19-5-11(15)8(2)17-19/h4-5H,6H2,1-3H3,(H,18,21)
InChIKeyGBVZOLFHVYAGCJ-UHFFFAOYSA-N
XLogP2.11
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 4770628) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1cc2c(=O)n(NC(=O)Cn3cc(Br)c(C)n3)c(C)nc2s1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is GBVZOLFHVYAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O2S/c1-7-4-10-13(23-7)16-9(3)20(14(10)22)18-12(21)6-19-5-11(15)8(2)17-19/h4-5H,6H2,1-3H3,(H,18,21).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 396.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 4770628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).