2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C20H26BN3O4S2 — CID 154051810

About 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 154051810) has the molecular formula C20H26BN3O4S2 and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 154051810
• Molecular Formula: C20H26BN3O4S2
• Molecular Weight: 447.39 g/mol
• Exact Mass: 447.15
• IUPAC Name: 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC1(C)OB(C2=CC3SC(c4cnc(C5CCCN5C(=O)O)[nH]4)=CC3S2)OC1(C)C
• InChI: InChI=1S/C20H26BN3O4S2/c1-19(2)20(3,4)28-21(27-19)16-9-15-14(30-16)8-13(29-15)11-10-22-17(23-11)12-6-5-7-24(12)18(25)26/h8-10,12,14-15H,5-7H2,1-4H3,(H,22,23)(H,25,26)
• InChIKey: JMKVZSGLIWUHGM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 154051810) is 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC1(C)OB(C2=CC3SC(c4cnc(C5CCCN5C(=O)O)[nH]4)=CC3S2)OC1(C)C.

What is the InChIKey of 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is JMKVZSGLIWUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN3O4S2/c1-19(2)20(3,4)28-21(27-19)16-9-15-14(30-16)8-13(29-15)11-10-22-17(23-11)12-6-5-7-24(12)18(25)26/h8-10,12,14-15H,5-7H2,1-4H3,(H,22,23)(H,25,26).

What are the key properties of 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 447.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,6a-dihydrothieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154051810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).