3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H14F3N3O3S2 — CID 2155532

About 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155532) has the molecular formula C20H14F3N3O3S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• PubChem CID: 2155532
• Molecular Formula: C20H14F3N3O3S2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.04
• IUPAC Name: 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• SMILES: O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCS2
• InChI: InChI=1S/C20H14F3N3O3S2/c21-20(22,23)13-3-1-12(2-4-13)11-31-19-24-16-9-10-30-17(16)18(27)25(19)14-5-7-15(8-6-14)26(28)29/h1-8H,9-11H2
• InChIKey: BDCSOTSIDGLJSW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155532) is 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCS2.

What is the InChIKey of 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The InChIKey is BDCSOTSIDGLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S2/c21-20(22,23)13-3-1-12(2-4-13)11-31-19-24-16-9-10-30-17(16)18(27)25(19)14-5-7-15(8-6-14)26(28)29/h1-8H,9-11H2.

What are the key properties of 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 465.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).