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

C9H7ClN2OS — CID 115575432

IUPAC3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1C/C=C/Cl
InChIInChI=1S/C9H7ClN2OS/c10-3-1-4-12-6-11-7-2-5-14-8(7)9(12)13/h1-3,5-6H,4H2/b3-1+
InChIKeyUPKCOVSQVFMCCZ-HNQUOIGGSA-N
MW226.69 g/mol
LogP2.21
Rot. Bonds2

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

3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 115575432) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID115575432
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1C/C=C/Cl
InChIInChI=1S/C9H7ClN2OS/c10-3-1-4-12-6-11-7-2-5-14-8(7)9(12)13/h1-3,5-6H,4H2/b3-1+
InChIKeyUPKCOVSQVFMCCZ-HNQUOIGGSA-N
XLogP2.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one (CID 115575432) is 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1C/C=C/Cl.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UPKCOVSQVFMCCZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-3-1-4-12-6-11-7-2-5-14-8(7)9(12)13/h1-3,5-6H,4H2/b3-1+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one?
3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 226.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 115575432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).