(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C19H17N3O6S2 — CID 40806118

About (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 40806118) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
• PubChem CID: 40806118
• Molecular Formula: C19H17N3O6S2
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.06
• IUPAC Name: (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
• SMILES: O=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C19H17N3O6S2/c23-22(24)13-3-1-12(2-4-13)8-29-19-20-15-9-30(25,26)10-16(15)21(19)14-5-6-17-18(7-14)28-11-27-17/h1-7,15-16H,8-11H2/t15-,16-/m0/s1
• InChIKey: PGFSQBXYKFQZHM-HOTGVXAUSA-N
• XLogP: 2.60
• TPSA: 111.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 40806118) is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

What is the SMILES notation for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The canonical SMILES for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The InChIKey is PGFSQBXYKFQZHM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c23-22(24)13-3-1-12(2-4-13)8-29-19-20-15-9-30(25,26)10-16(15)21(19)14-5-6-17-18(7-14)28-11-27-17/h1-7,15-16H,8-11H2/t15-,16-/m0/s1.

What are the key properties of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 447.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 40806118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).