3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H15F4N3O2S — CID 5159702

About 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5159702) has the molecular formula C22H15F4N3O2S and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 5159702
• Molecular Formula: C22H15F4N3O2S
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.08
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2ncn(Cc3ccccc3F)c(=O)c12
• InChI: InChI=1S/C22H15F4N3O2S/c1-12-17-20(27-11-29(21(17)31)10-13-6-2-4-8-15(13)23)32-18(12)19(30)28-16-9-5-3-7-14(16)22(24,25)26/h2-9,11H,10H2,1H3,(H,28,30)
• InChIKey: QKISZKCGVIGNEI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 5159702) is 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2ncn(Cc3ccccc3F)c(=O)c12.

What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QKISZKCGVIGNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2S/c1-12-17-20(27-11-29(21(17)31)10-13-6-2-4-8-15(13)23)32-18(12)19(30)28-16-9-5-3-7-14(16)22(24,25)26/h2-9,11H,10H2,1H3,(H,28,30).

What are the key properties of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).