(2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol

C23H30N2O3S — CID 134186898

About (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol

(2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol (PubChem CID 134186898) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol.

Molecular Properties

• Compound Name: (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol
• PubChem CID: 134186898
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol
• SMILES: CCCC[C@]12C[C@]1(O)[C@@H](c1cccc(N)c1)c1cc(N(C)C)ccc1S(=O)(=O)C2
• InChI: InChI=1S/C23H30N2O3S/c1-4-5-11-22-14-23(22,26)21(16-7-6-8-17(24)12-16)19-13-18(25(2)3)9-10-20(19)29(27,28)15-22/h6-10,12-13,21,26H,4-5,11,14-15,24H2,1-3H3/t21-,22+,23-/m0/s1
• InChIKey: GCZGEZQBFBFHSE-ZRBLBEILSA-N
• XLogP: 3.57
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol?

The IUPAC name of (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol (CID 134186898) is (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol.

What is the SMILES notation for (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol?

The canonical SMILES for (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol is CCCC[C@]12C[C@]1(O)[C@@H](c1cccc(N)c1)c1cc(N(C)C)ccc1S(=O)(=O)C2.

What is the InChIKey of (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol?

The InChIKey is GCZGEZQBFBFHSE-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-5-11-22-14-23(22,26)21(16-7-6-8-17(24)12-16)19-13-18(25(2)3)9-10-20(19)29(27,28)15-22/h6-10,12-13,21,26H,4-5,11,14-15,24H2,1-3H3/t21-,22+,23-/m0/s1.

What are the key properties of (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol?

(2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol has a molecular weight of 414.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol is sourced from PubChem (CID 134186898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).