5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one

C16H15N3OS — CID 123172321

IUPAC5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC=C(C)c1c(C)sc2nc(-c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C16H15N3OS/c1-4-9(2)12-10(3)21-16-13(12)15(20)18-14(19-16)11-5-7-17-8-6-11/h4-8H,1-3H3,(H,18,19,20)
InChIKeyUCCBFYKBMKBKNU-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.78
Rot. Bonds2

About 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one

5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 123172321) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID123172321
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC=C(C)c1c(C)sc2nc(-c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C16H15N3OS/c1-4-9(2)12-10(3)21-16-13(12)15(20)18-14(19-16)11-5-7-17-8-6-11/h4-8H,1-3H3,(H,18,19,20)
InChIKeyUCCBFYKBMKBKNU-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 123172321) is 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one is CC=C(C)c1c(C)sc2nc(-c3ccncc3)[nH]c(=O)c12.
What is the InChIKey of 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UCCBFYKBMKBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-4-9(2)12-10(3)21-16-13(12)15(20)18-14(19-16)11-5-7-17-8-6-11/h4-8H,1-3H3,(H,18,19,20).
What are the key properties of 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one?
5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 123172321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).