2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N4OS — CID 139019579

IUPAC2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3cnn(C4CCC4)c3)[nH]c(=O)c12
InChIInChI=1S/C16H16N4OS/c1-10-9-22-16-14(10)15(21)18-13(19-16)6-5-11-7-17-20(8-11)12-3-2-4-12/h5-9,12H,2-4H2,1H3,(H,18,19,21)/b6-5+
InChIKeyUGBSBFJRPWLFCA-AATRIKPKSA-N
MW312.40 g/mol
LogP3.38
Rot. Bonds3

About 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 139019579) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID139019579
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3cnn(C4CCC4)c3)[nH]c(=O)c12
InChIInChI=1S/C16H16N4OS/c1-10-9-22-16-14(10)15(21)18-13(19-16)6-5-11-7-17-20(8-11)12-3-2-4-12/h5-9,12H,2-4H2,1H3,(H,18,19,21)/b6-5+
InChIKeyUGBSBFJRPWLFCA-AATRIKPKSA-N
XLogP3.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 139019579) is 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(/C=C/c3cnn(C4CCC4)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UGBSBFJRPWLFCA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-9-22-16-14(10)15(21)18-13(19-16)6-5-11-7-17-20(8-11)12-3-2-4-12/h5-9,12H,2-4H2,1H3,(H,18,19,21)/b6-5+.
What are the key properties of 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139019579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).