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

C17H15ClN2O3S — CID 7174128

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

(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7174128) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 7174128
• Molecular Formula: C17H15ClN2O3S
• Molecular Weight: 362.84 g/mol
• Exact Mass: 362.05
• IUPAC Name: (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: O=C1N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN2O3S/c18-13-8-4-5-9-14(13)20-16-11-24(22,23)10-15(16)19(17(20)21)12-6-2-1-3-7-12/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
• InChIKey: QMQLALPFQLXRBP-HZPDHXFCSA-N
• XLogP: 2.95
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.84
LogP ≤ 5	2.95
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)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7174128) is (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl.

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

The InChIKey is QMQLALPFQLXRBP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-13-8-4-5-9-14(13)20-16-11-24(22,23)10-15(16)19(17(20)21)12-6-2-1-3-7-12/h1-9,15-16H,10-11H2/t15-,16-/m1/s1.

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

(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 362.84 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7174128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).