3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one

C24H20F3N3O4S2 — CID 126128689

About 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one

3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126128689) has the molecular formula C24H20F3N3O4S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 126128689
• Molecular Formula: C24H20F3N3O4S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.08
• IUPAC Name: 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
• SMILES: CCCc1sc2nc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n(-c3ccc(OC)cc3)c(=O)c2c1C
• InChI: InChI=1S/C24H20F3N3O4S2/c1-4-5-18-13(2)20-21(35-18)28-23(29(22(20)31)15-7-9-16(34-3)10-8-15)36-19-11-6-14(24(25,26)27)12-17(19)30(32)33/h6-12H,4-5H2,1-3H3
• InChIKey: XJTIEKHSGDLYGD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 87.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126128689) is 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n(-c3ccc(OC)cc3)c(=O)c2c1C.

What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is XJTIEKHSGDLYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S2/c1-4-5-18-13(2)20-21(35-18)28-23(29(22(20)31)15-7-9-16(34-3)10-8-15)36-19-11-6-14(24(25,26)27)12-17(19)30(32)33/h6-12H,4-5H2,1-3H3.

What are the key properties of 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one?

3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 535.57 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126128689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).