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

C13H9ClN2OS — CID 2374177

IUPAC2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
InChIKeyAXYRETOKOZYAQM-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.39
Rot. Bonds2

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

2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2374177) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2374177
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
InChIKeyAXYRETOKOZYAQM-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.39
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-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2374177) is 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AXYRETOKOZYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17).
What are the key properties of 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 276.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2374177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).