tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C24H24BrN3O2S2 — CID 58310101

About tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58310101) has the molecular formula C24H24BrN3O2S2 and a molecular weight of 530.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58310101
• Molecular Formula: C24H24BrN3O2S2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 529.05
• IUPAC Name: tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3csc4c(Br)csc34)cc2)[nH]1
• InChI: InChI=1S/C24H24BrN3O2S2/c1-24(2,3)30-23(29)28-10-4-5-19(28)22-26-11-18(27-22)15-8-6-14(7-9-15)16-12-31-21-17(25)13-32-20(16)21/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,26,27)/t19-/m0/s1
• InChIKey: XHSXVFVKMZXBOI-IBGZPJMESA-N
• XLogP: 7.85
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58310101) is tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3csc4c(Br)csc34)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XHSXVFVKMZXBOI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24BrN3O2S2/c1-24(2,3)30-23(29)28-10-4-5-19(28)22-26-11-18(27-22)15-8-6-14(7-9-15)16-12-31-21-17(25)13-32-20(16)21/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,26,27)/t19-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-(6-bromothieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58310101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).