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

C20H21FN2O3S — CID 92707423

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

(3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 92707423) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 92707423
• Molecular Formula: C20H21FN2O3S
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.13
• IUPAC Name: (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: Cc1ccc(C)c(CN2C(=O)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C20H21FN2O3S/c1-13-3-4-14(2)15(9-13)10-22-18-11-27(25,26)12-19(18)23(20(22)24)17-7-5-16(21)6-8-17/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: IKYJSNHUKNQSTN-RTBURBONSA-N
• XLogP: 3.05
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
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,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 92707423) is (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(C)c(CN2C(=O)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1.

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

The InChIKey is IKYJSNHUKNQSTN-RTBURBONSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-13-3-4-14(2)15(9-13)10-22-18-11-27(25,26)12-19(18)23(20(22)24)17-7-5-16(21)6-8-17/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m1/s1.

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

(3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 92707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).