(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C18H17ClN2O3S — CID 1302370

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

(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 1302370) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 1302370
• Molecular Formula: C18H17ClN2O3S
• Molecular Weight: 376.87 g/mol
• Exact Mass: 376.06
• IUPAC Name: (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: Cc1ccc(N2C(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
• InChI: InChI=1S/C18H17ClN2O3S/c1-12-5-7-14(8-6-12)20-16-10-25(23,24)11-17(16)21(18(20)22)15-4-2-3-13(19)9-15/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
• InChIKey: UTXUGRIYKFTWSE-IRXDYDNUSA-N
• XLogP: 3.26
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.87
LogP ≤ 5	3.26
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 (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 1302370) is (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1.

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

The InChIKey is UTXUGRIYKFTWSE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-12-5-7-14(8-6-12)20-16-10-25(23,24)11-17(16)21(18(20)22)15-4-2-3-13(19)9-15/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1.

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

(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 376.87 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 1302370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).