ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C33H34ClFN4O5S — CID 168854851

About ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 168854851) has the molecular formula C33H34ClFN4O5S and a molecular weight of 653.18 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• PubChem CID: 168854851
• Molecular Formula: C33H34ClFN4O5S
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.19
• IUPAC Name: ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(nc(CN3CCC4(C3)CN(c3cccc5c3OC(C)(c3ccc(Cl)cc3F)O5)C4)n2C[C@@H]2CCO2)s1
• InChI: InChI=1S/C33H34ClFN4O5S/c1-3-41-31(40)27-14-25-30(45-27)36-28(39(25)15-21-9-12-42-21)16-37-11-10-33(17-37)18-38(19-33)24-5-4-6-26-29(24)44-32(2,43-26)22-8-7-20(34)13-23(22)35/h4-8,13-14,21H,3,9-12,15-19H2,1-2H3/t21-,32?/m0/s1
• InChIKey: NOCXXISWFIYHAD-GIFGLUKTSA-N
• XLogP: 6.21
• TPSA: 78.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 168854851) is ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(CN3CCC4(C3)CN(c3cccc5c3OC(C)(c3ccc(Cl)cc3F)O5)C4)n2C[C@@H]2CCO2)s1.

What is the InChIKey of ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The InChIKey is NOCXXISWFIYHAD-GIFGLUKTSA-N. The full InChI is InChI=1S/C33H34ClFN4O5S/c1-3-41-31(40)27-14-25-30(45-27)36-28(39(25)15-21-9-12-42-21)16-37-11-10-33(17-37)18-38(19-33)24-5-4-6-26-29(24)44-32(2,43-26)22-8-7-20(34)13-23(22)35/h4-8,13-14,21H,3,9-12,15-19H2,1-2H3/t21-,32?/m0/s1.

What are the key properties of ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 653.18 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 168854851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).