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

C24H25BrN4O3S2 — CID 76755695

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

methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76755695) has the molecular formula C24H25BrN4O3S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76755695
• Molecular Formula: C24H25BrN4O3S2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.06
• IUPAC Name: methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(Br)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C24H25BrN4O3S2/c1-12(2)21(28-24(31)32-3)23(30)29-8-4-5-16(29)22-26-14-7-6-13(9-15(14)27-22)17-10-18-19(33-17)11-20(25)34-18/h6-7,9-12,16,21H,4-5,8H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: BMBKDTGWYFQWOZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76755695) is methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(Br)cc4s3)cc2[nH]1)C(C)C.

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

The InChIKey is BMBKDTGWYFQWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3S2/c1-12(2)21(28-24(31)32-3)23(30)29-8-4-5-16(29)22-26-14-7-6-13(9-15(14)27-22)17-10-18-19(33-17)11-20(25)34-18/h6-7,9-12,16,21H,4-5,8H2,1-3H3,(H,26,27)(H,28,31).

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

methyl N-[1-[2-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 561.53 g/mol, XLogP of 6.31, 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-[6-(5-bromothieno[3,2-b]thiophen-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76755695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).