5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C12H8BrClN2O2S — CID 104653876

IUPAC5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2scc(-c3ccc(Br)o3)c2c(=O)[nH]1
InChIInChI=1S/C12H8BrClN2O2S/c1-5(14)10-15-11(17)9-6(4-19-12(9)16-10)7-2-3-8(13)18-7/h2-5H,1H3,(H,15,16,17)
InChIKeyBPLDWHVDQUQCOC-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.31
Rot. Bonds2

About 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 104653876) has the molecular formula C12H8BrClN2O2S and a molecular weight of 359.63 g/mol. Its IUPAC name is 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID104653876
Molecular FormulaC12H8BrClN2O2S
Molecular Weight359.63 g/mol
Exact Mass357.92
IUPAC Name5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2scc(-c3ccc(Br)o3)c2c(=O)[nH]1
InChIInChI=1S/C12H8BrClN2O2S/c1-5(14)10-15-11(17)9-6(4-19-12(9)16-10)7-2-3-8(13)18-7/h2-5H,1H3,(H,15,16,17)
InChIKeyBPLDWHVDQUQCOC-UHFFFAOYSA-N
XLogP4.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromofuran-2-yl)-2-(1-chloropropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 104653877
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
2-(1-chloroethyl)-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084627
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60561787
2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 83110502
2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 25351173
5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55477304

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 104653876) is 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(Cl)c1nc2scc(-c3ccc(Br)o3)c2c(=O)[nH]1.
What is the InChIKey of 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BPLDWHVDQUQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2S/c1-5(14)10-15-11(17)9-6(4-19-12(9)16-10)7-2-3-8(13)18-7/h2-5H,1H3,(H,15,16,17).
What are the key properties of 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 359.63 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 104653876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).