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

C13H8Cl2N2OS — CID 852970

IUPAC2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(Cl)Cl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C13H8Cl2N2OS/c14-10(15)11-16-12(18)9-8(6-19-13(9)17-11)7-4-2-1-3-5-7/h1-6,10H,(H,16,17,18)
InChIKeyAJKBRUKJZJQOGQ-UHFFFAOYSA-N
MW311.19 g/mol
LogP4.13
Rot. Bonds2

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

2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 852970) has the molecular formula C13H8Cl2N2OS and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID852970
Molecular FormulaC13H8Cl2N2OS
Molecular Weight311.19 g/mol
Exact Mass309.97
IUPAC Name2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(Cl)Cl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C13H8Cl2N2OS/c14-10(15)11-16-12(18)9-8(6-19-13(9)17-11)7-4-2-1-3-5-7/h1-6,10H,(H,16,17,18)
InChIKeyAJKBRUKJZJQOGQ-UHFFFAOYSA-N
XLogP4.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 54.13
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

2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868698
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-(2,6-difluorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889403
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
CID 30064866
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134093392
2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118683
4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 30622693
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 852970) is 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(C(Cl)Cl)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AJKBRUKJZJQOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS/c14-10(15)11-16-12(18)9-8(6-19-13(9)17-11)7-4-2-1-3-5-7/h1-6,10H,(H,16,17,18).
What are the key properties of 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 311.19 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 852970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).