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

C28H26F3N3O3S2 — CID 46503137

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

3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46503137) has the molecular formula C28H26F3N3O3S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46503137
• Molecular Formula: C28H26F3N3O3S2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.14
• IUPAC Name: 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3)c(=O)c12
• InChI: InChI=1S/C28H26F3N3O3S2/c1-16-21-24(39-22(16)23(36)32-19-13-9-8-12-18(19)28(29,30)31)33-26(38-15-20(35)27(2,3)4)34(25(21)37)14-17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3,(H,32,36)
• InChIKey: OVKZYEWJVKEBCP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46503137) is 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3)c(=O)c12.

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

The InChIKey is OVKZYEWJVKEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3S2/c1-16-21-24(39-22(16)23(36)32-19-13-9-8-12-18(19)28(29,30)31)33-26(38-15-20(35)27(2,3)4)34(25(21)37)14-17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3,(H,32,36).

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

3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46503137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).