N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C25H20ClF4N3O2S2 — CID 126121282

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126121282) has the molecular formula C25H20ClF4N3O2S2 and a molecular weight of 570.03 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126121282
• Molecular Formula: C25H20ClF4N3O2S2
• Molecular Weight: 570.03 g/mol
• Exact Mass: 569.06
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: CCCc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n(-c3ccc(F)cc3)c(=O)c2c1C
• InChI: InChI=1S/C25H20ClF4N3O2S2/c1-3-4-19-13(2)21-22(37-19)32-24(33(23(21)35)16-8-5-14(27)6-9-16)36-12-20(34)31-15-7-10-18(26)17(11-15)25(28,29)30/h5-11H,3-4,12H2,1-2H3,(H,31,34)
• InChIKey: FVHNMZDTRHOEES-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126121282) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n(-c3ccc(F)cc3)c(=O)c2c1C.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is FVHNMZDTRHOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O2S2/c1-3-4-19-13(2)21-22(37-19)32-24(33(23(21)35)16-8-5-14(27)6-9-16)36-12-20(34)31-15-7-10-18(26)17(11-15)25(28,29)30/h5-11H,3-4,12H2,1-2H3,(H,31,34).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 570.03 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126121282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).