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

C13H8BrClN2OS — CID 29078980

IUPAC5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccccc3Br)c12
InChIInChI=1S/C13H8BrClN2OS/c14-9-4-2-1-3-7(9)8-6-19-13-11(8)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18)
InChIKeyADVXRQKRNAJQLA-UHFFFAOYSA-N
MW355.64 g/mol
LogP4.15
Rot. Bonds2

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

5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 29078980) has the molecular formula C13H8BrClN2OS and a molecular weight of 355.64 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID29078980
Molecular FormulaC13H8BrClN2OS
Molecular Weight355.64 g/mol
Exact Mass353.92
IUPAC Name5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccccc3Br)c12
InChIInChI=1S/C13H8BrClN2OS/c14-9-4-2-1-3-7(9)8-6-19-13-11(8)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18)
InChIKeyADVXRQKRNAJQLA-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82064982
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380851
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 29078980) is 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2scc(-c3ccccc3Br)c12.
What is the InChIKey of 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ADVXRQKRNAJQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2OS/c14-9-4-2-1-3-7(9)8-6-19-13-11(8)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18).
What are the key properties of 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.64 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29078980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).