methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate

C23H19BrN4O3S2 — CID 129019268

About methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129019268) has the molecular formula C23H19BrN4O3S2 and a molecular weight of 543.47 g/mol. Its IUPAC name is methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129019268
• Molecular Formula: C23H19BrN4O3S2
• Molecular Weight: 543.47 g/mol
• Exact Mass: 542.01
• IUPAC Name: methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC=CC1c1ncc(-c2cc3sc(Br)cc3s2)[nH]1)c1ccccc1
• InChI: InChI=1S/C23H19BrN4O3S2/c1-31-23(30)27-20(13-6-3-2-4-7-13)22(29)28-9-5-8-15(28)21-25-12-14(26-21)16-10-17-18(32-16)11-19(24)33-17/h2-8,10-12,15,20H,9H2,1H3,(H,25,26)(H,27,30)
• InChIKey: LPQBKJTZIMJDHR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129019268) is methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CC=CC1c1ncc(-c2cc3sc(Br)cc3s2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LPQBKJTZIMJDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S2/c1-31-23(30)27-20(13-6-3-2-4-7-13)22(29)28-9-5-8-15(28)21-25-12-14(26-21)16-10-17-18(32-16)11-19(24)33-17/h2-8,10-12,15,20H,9H2,1H3,(H,25,26)(H,27,30).

What are the key properties of methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 543.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129019268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).