3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one

C10H9ClN2OS — CID 64681015

IUPAC3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1C/C=C/CCl
InChIInChI=1S/C10H9ClN2OS/c11-4-1-2-5-13-7-12-8-3-6-15-9(8)10(13)14/h1-3,6-7H,4-5H2/b2-1+
InChIKeyONHDRWQQNIODER-OWOJBTEDSA-N
MW240.72 g/mol
LogP2.25
Rot. Bonds3

About 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one

3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 64681015) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID64681015
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1C/C=C/CCl
InChIInChI=1S/C10H9ClN2OS/c11-4-1-2-5-13-7-12-8-3-6-15-9(8)10(13)14/h1-3,6-7H,4-5H2/b2-1+
InChIKeyONHDRWQQNIODER-OWOJBTEDSA-N
XLogP2.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one (CID 64681015) is 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1C/C=C/CCl.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ONHDRWQQNIODER-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-4-1-2-5-13-7-12-8-3-6-15-9(8)10(13)14/h1-3,6-7H,4-5H2/b2-1+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one?
3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 240.72 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 64681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).