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

C12H7BrN2OS — CID 727637

IUPAC5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
InChIKeyMGLDBSICXJAWCJ-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.41
Rot. Bonds1

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

5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 727637) has the molecular formula C12H7BrN2OS and a molecular weight of 307.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID727637
Molecular FormulaC12H7BrN2OS
Molecular Weight307.17 g/mol
Exact Mass305.95
IUPAC Name5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
InChIKeyMGLDBSICXJAWCJ-UHFFFAOYSA-N
XLogP3.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 665387
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 727600
5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 709311
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
5-(4-Isopropyl-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 703939
5-(4-Ethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 724921
5-(3,4-Dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733940
6-(4-Bromophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 135413401
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 711228

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 727637) is 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MGLDBSICXJAWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16).
What are the key properties of 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 307.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).