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

C14H14N4OS — CID 86798875

IUPAC2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1nccc1/C=C/c1nc2scc(C)c2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS/c1-3-18-10(6-7-15-18)4-5-11-16-13(19)12-9(2)8-20-14(12)17-11/h4-8H,3H2,1-2H3,(H,16,17,19)/b5-4+
InChIKeyIPEPUHAJECLPJU-SNAWJCMRSA-N
MW286.36 g/mol
LogP2.68
Rot. Bonds3

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

2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 86798875) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID86798875
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1nccc1/C=C/c1nc2scc(C)c2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS/c1-3-18-10(6-7-15-18)4-5-11-16-13(19)12-9(2)8-20-14(12)17-11/h4-8H,3H2,1-2H3,(H,16,17,19)/b5-4+
InChIKeyIPEPUHAJECLPJU-SNAWJCMRSA-N
XLogP2.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 86798875) is 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is CCn1nccc1/C=C/c1nc2scc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IPEPUHAJECLPJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-3-18-10(6-7-15-18)4-5-11-16-13(19)12-9(2)8-20-14(12)17-11/h4-8H,3H2,1-2H3,(H,16,17,19)/b5-4+.
What are the key properties of 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 286.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86798875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).