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

C15H13ClN2OS — CID 28830645

IUPAC2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C15H13ClN2OS/c1-8-3-4-10(9(2)5-8)11-7-20-15-13(11)14(19)17-12(6-16)18-15/h3-5,7H,6H2,1-2H3,(H,17,18,19)
InChIKeyZQFLLHCGDUWKMX-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.01
Rot. Bonds2

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

2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28830645) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28830645
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C15H13ClN2OS/c1-8-3-4-10(9(2)5-8)11-7-20-15-13(11)14(19)17-12(6-16)18-15/h3-5,7H,6H2,1-2H3,(H,17,18,19)
InChIKeyZQFLLHCGDUWKMX-UHFFFAOYSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28830645) is 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)c(C)c1.
What is the InChIKey of 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZQFLLHCGDUWKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-8-3-4-10(9(2)5-8)11-7-20-15-13(11)14(19)17-12(6-16)18-15/h3-5,7H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 304.80 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28830645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).