3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

C21H17FN2OS — CID 30849290

IUPAC3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4cccc(F)c4)csc3c2=O)c1
InChIInChI=1S/C21H17FN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyKSNMGIDUYPSKRE-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.93
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 30849290) has the molecular formula C21H17FN2OS and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID30849290
Molecular FormulaC21H17FN2OS
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4cccc(F)c4)csc3c2=O)c1
InChIInChI=1S/C21H17FN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyKSNMGIDUYPSKRE-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 30849290) is 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(Cn2cnc3c(-c4cccc(F)c4)csc3c2=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KSNMGIDUYPSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 364.45 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-7-(3-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30849290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).