2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H16N4OS — CID 127265602

IUPAC2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=Cc1cnn(Cc2ccccc2)c1)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C19H16N4OS/c1-13(17-21-18(24)16-7-8-25-19(16)22-17)9-15-10-20-23(12-15)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24)
InChIKeyMSVQIOSJVHYKDX-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.79
Rot. Bonds4

About 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 127265602) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID127265602
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=Cc1cnn(Cc2ccccc2)c1)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C19H16N4OS/c1-13(17-21-18(24)16-7-8-25-19(16)22-17)9-15-10-20-23(12-15)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24)
InChIKeyMSVQIOSJVHYKDX-UHFFFAOYSA-N
XLogP3.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 127265602) is 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(=Cc1cnn(Cc2ccccc2)c1)c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MSVQIOSJVHYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13(17-21-18(24)16-7-8-25-19(16)22-17)9-15-10-20-23(12-15)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24).
What are the key properties of 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127265602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).