(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H19FN2O3S — CID 7223290

About (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7223290) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 7223290
• Molecular Formula: C19H19FN2O3S
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.11
• IUPAC Name: (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: Cc1ccc(N2C(=O)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
• InChI: InChI=1S/C19H19FN2O3S/c1-12-3-6-16(9-13(12)2)22-18-11-26(24,25)10-17(18)21(19(22)23)15-7-4-14(20)5-8-15/h3-9,17-18H,10-11H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KLMJTGUIXDHYRL-ZWKOTPCHSA-N
• XLogP: 3.05
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.05
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 (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7223290) is (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C.

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

The InChIKey is KLMJTGUIXDHYRL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-12-3-6-16(9-13(12)2)22-18-11-26(24,25)10-17(18)21(19(22)23)15-7-4-14(20)5-8-15/h3-9,17-18H,10-11H2,1-2H3/t17-,18+/m0/s1.

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

(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7223290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).