2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one

C14H11ClFN3OS — CID 83110502

IUPAC2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(Cl)c1nc2scc(-c3ccc(F)cn3)c2c(=O)[nH]1
InChIInChI=1S/C14H11ClFN3OS/c1-2-9(15)12-18-13(20)11-8(6-21-14(11)19-12)10-4-3-7(16)5-17-10/h3-6,9H,2H2,1H3,(H,18,19,20)
InChIKeyRYKLCFVAJDFDMF-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.88
Rot. Bonds3

About 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 83110502) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID83110502
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(Cl)c1nc2scc(-c3ccc(F)cn3)c2c(=O)[nH]1
InChIInChI=1S/C14H11ClFN3OS/c1-2-9(15)12-18-13(20)11-8(6-21-14(11)19-12)10-4-3-7(16)5-17-10/h3-6,9H,2H2,1H3,(H,18,19,20)
InChIKeyRYKLCFVAJDFDMF-UHFFFAOYSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 83110502) is 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCC(Cl)c1nc2scc(-c3ccc(F)cn3)c2c(=O)[nH]1.
What is the InChIKey of 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RYKLCFVAJDFDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c1-2-9(15)12-18-13(20)11-8(6-21-14(11)19-12)10-4-3-7(16)5-17-10/h3-6,9H,2H2,1H3,(H,18,19,20).
What are the key properties of 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 323.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 83110502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).