2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H11ClN2OS — CID 55025830

IUPAC2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C14H11ClN2OS/c1-8-11-13(18)16-10(7-15)17-14(11)19-12(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyAFOZVXXSJZYKND-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.70
Rot. Bonds2

About 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55025830) has the molecular formula C14H11ClN2OS and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55025830
Molecular FormulaC14H11ClN2OS
Molecular Weight290.77 g/mol
Exact Mass290.03
IUPAC Name2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C14H11ClN2OS/c1-8-11-13(18)16-10(7-15)17-14(11)19-12(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyAFOZVXXSJZYKND-UHFFFAOYSA-N
XLogP3.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.70
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-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 79007269
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518739
5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
2,5-dimethyl-6-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110167649
ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 159064158
6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 58727424
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55025830) is 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12.
What is the InChIKey of 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AFOZVXXSJZYKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c1-8-11-13(18)16-10(7-15)17-14(11)19-12(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 290.77 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55025830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).