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

C18H13Cl2F3N2O3S — CID 3677073

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

1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 3677073) has the molecular formula C18H13Cl2F3N2O3S and a molecular weight of 465.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 3677073
• Molecular Formula: C18H13Cl2F3N2O3S
• Molecular Weight: 465.28 g/mol
• Exact Mass: 464.00
• IUPAC Name: 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: O=C1N(c2cccc(C(F)(F)F)c2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H13Cl2F3N2O3S/c19-13-5-4-12(7-14(13)20)25-16-9-29(27,28)8-15(16)24(17(25)26)11-3-1-2-10(6-11)18(21,22)23/h1-7,15-16H,8-9H2
• InChIKey: MUSMKQQMKCPXPX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.28
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 3677073) is 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2cccc(C(F)(F)F)c2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is MUSMKQQMKCPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3S/c19-13-5-4-12(7-14(13)20)25-16-9-29(27,28)8-15(16)24(17(25)26)11-3-1-2-10(6-11)18(21,22)23/h1-7,15-16H,8-9H2.

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

1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 465.28 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 3677073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).