3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

C21H16ClFN2OS — CID 7710313

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4c(F)cccc4Cl)c(=O)c23)c(C)c1
InChIInChI=1S/C21H16ClFN2OS/c1-12-6-7-14(13(2)8-12)16-10-27-20-19(16)21(26)25(11-24-20)9-15-17(22)4-3-5-18(15)23/h3-8,10-11H,9H2,1-2H3
InChIKeyQBMREBVNBZRJHH-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.58
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7710313) has the molecular formula C21H16ClFN2OS and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7710313
Molecular FormulaC21H16ClFN2OS
Molecular Weight398.89 g/mol
Exact Mass398.07
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4c(F)cccc4Cl)c(=O)c23)c(C)c1
InChIInChI=1S/C21H16ClFN2OS/c1-12-6-7-14(13(2)8-12)16-10-27-20-19(16)21(26)25(11-24-20)9-15-17(22)4-3-5-18(15)23/h3-8,10-11H,9H2,1-2H3
InChIKeyQBMREBVNBZRJHH-UHFFFAOYSA-N
XLogP5.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 7710326
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40873451
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710352
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-[(2,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629258
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
N-(2,5-dichlorophenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639220

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 7710313) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(Cc4c(F)cccc4Cl)c(=O)c23)c(C)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QBMREBVNBZRJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2OS/c1-12-6-7-14(13(2)8-12)16-10-27-20-19(16)21(26)25(11-24-20)9-15-17(22)4-3-5-18(15)23/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.89 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7710313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).