tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate

C27H30BrClN4O4S — CID 163518911

About tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate

tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate (PubChem CID 163518911) has the molecular formula C27H30BrClN4O4S and a molecular weight of 621.99 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate
• PubChem CID: 163518911
• Molecular Formula: C27H30BrClN4O4S
• Molecular Weight: 621.99 g/mol
• Exact Mass: 620.09
• IUPAC Name: tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate
• SMILES: CC(NC(=O)c1ccc(C(=O)C2CCSC2CNC(=O)OC(C)(C)C)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H30BrClN4O4S/c1-14(24-32-20-8-6-16(29)12-21(20)33-24)31-25(35)15-5-7-17(19(28)11-15)23(34)18-9-10-38-22(18)13-30-26(36)37-27(2,3)4/h5-8,11-12,14,18,22H,9-10,13H2,1-4H3,(H,30,36)(H,31,35)(H,32,33)
• InChIKey: DJCDMSHNVKSYTA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate (CID 163518911) is tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate is CC(NC(=O)c1ccc(C(=O)C2CCSC2CNC(=O)OC(C)(C)C)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate?

The InChIKey is DJCDMSHNVKSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN4O4S/c1-14(24-32-20-8-6-16(29)12-21(20)33-24)31-25(35)15-5-7-17(19(28)11-15)23(34)18-9-10-38-22(18)13-30-26(36)37-27(2,3)4/h5-8,11-12,14,18,22H,9-10,13H2,1-4H3,(H,30,36)(H,31,35)(H,32,33).

What are the key properties of tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate?

tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate has a molecular weight of 621.99 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-bromo-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]thiolan-2-yl]methyl]carbamate is sourced from PubChem (CID 163518911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).