(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C18H14F3N3O5S — CID 40836305

About (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 40836305) has the molecular formula C18H14F3N3O5S and a molecular weight of 441.39 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 40836305
• Molecular Formula: C18H14F3N3O5S
• Molecular Weight: 441.39 g/mol
• Exact Mass: 441.06
• IUPAC Name: (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: O=C1N(c2cccc([N+](=O)[O-])c2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C18H14F3N3O5S/c19-18(20,21)11-3-1-4-12(7-11)22-15-9-30(28,29)10-16(15)23(17(22)25)13-5-2-6-14(8-13)24(26)27/h1-8,15-16H,9-10H2/t15-,16-/m0/s1
• InChIKey: LZKKIFRJBZMUPV-HOTGVXAUSA-N
• XLogP: 3.23
• TPSA: 100.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'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 (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 40836305) is (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2cccc([N+](=O)[O-])c2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is LZKKIFRJBZMUPV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H14F3N3O5S/c19-18(20,21)11-3-1-4-12(7-11)22-15-9-30(28,29)10-16(15)23(17(22)25)13-5-2-6-14(8-13)24(26)27/h1-8,15-16H,9-10H2/t15-,16-/m0/s1.

What are the key properties of (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 441.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 40836305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).