3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid

C25H26N2O2SSi — CID 86269113

About 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid

3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid (PubChem CID 86269113) has the molecular formula C25H26N2O2SSi and a molecular weight of 446.65 g/mol. Its IUPAC name is 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
• PubChem CID: 86269113
• Molecular Formula: C25H26N2O2SSi
• Molecular Weight: 446.65 g/mol
• Exact Mass: 446.15
• IUPAC Name: 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
• SMILES: [H]/N=C1\C=CC2=C(c3c(C)csc3C(=O)O)c3ccc(N4CCCC4)cc3[Si](C)(C)C2=C1
• InChI: InChI=1S/C25H26N2O2SSi/c1-15-14-30-24(25(28)29)22(15)23-18-8-6-16(26)12-20(18)31(2,3)21-13-17(7-9-19(21)23)27-10-4-5-11-27/h6-9,12-14,26H,4-5,10-11H2,1-3H3,(H,28,29)/b26-16+
• InChIKey: GUAWKRCIQYRZCY-WGOQTCKBSA-N
• XLogP: 5.14
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?

The IUPAC name of 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid (CID 86269113) is 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?

The canonical SMILES for 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid is [H]/N=C1\C=CC2=C(c3c(C)csc3C(=O)O)c3ccc(N4CCCC4)cc3[Si](C)(C)C2=C1.

What is the InChIKey of 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?

The InChIKey is GUAWKRCIQYRZCY-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H26N2O2SSi/c1-15-14-30-24(25(28)29)22(15)23-18-8-6-16(26)12-20(18)31(2,3)21-13-17(7-9-19(21)23)27-10-4-5-11-27/h6-9,12-14,26H,4-5,10-11H2,1-3H3,(H,28,29)/b26-16+.

What are the key properties of 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?

3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 446.65 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-imino-5,5-dimethyl-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 86269113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).