5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C13H10N2OS — CID 731455

IUPAC5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H10N2OS/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
InChIKeyJYFIHIWXQSVJIL-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.96
Rot. Bonds1

About 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 731455) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID731455
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H10N2OS/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
InChIKeyJYFIHIWXQSVJIL-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 731455) is 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JYFIHIWXQSVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16).
What are the key properties of 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 242.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 731455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).