methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H23BrN4O3S2 — CID 77253301

About methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77253301) has the molecular formula C20H23BrN4O3S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77253301
• Molecular Formula: C20H23BrN4O3S2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 510.04
• IUPAC Name: methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2csc3c(Br)csc23)[nH]1)C(C)C
• InChI: InChI=1S/C20H23BrN4O3S2/c1-10(2)15(24-20(27)28-3)19(26)25-6-4-5-14(25)18-22-7-13(23-18)11-8-29-17-12(21)9-30-16(11)17/h7-10,14-15H,4-6H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WEHZXNDSNMCNLU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77253301) is methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2csc3c(Br)csc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WEHZXNDSNMCNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3S2/c1-10(2)15(24-20(27)28-3)19(26)25-6-4-5-14(25)18-22-7-13(23-18)11-8-29-17-12(21)9-30-16(11)17/h7-10,14-15H,4-6H2,1-3H3,(H,22,23)(H,24,27).

What are the key properties of methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).