methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

C32H25ClF2N2O5S — CID 167137503

IUPACmethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n2CC2CCO2)s1
InChIInChI=1S/C32H25ClF2N2O5S/c1-32(22-9-8-19(33)14-24(22)35)41-26-5-3-4-21(29(26)42-32)17-6-7-18(23(34)12-17)13-28-36-30-25(15-27(43-30)31(38)39-2)37(28)16-20-10-11-40-20/h3-9,12,14-15,20H,10-11,13,16H2,1-2H3
InChIKeyGRKGEEOYVHYBEU-UHFFFAOYSA-N
MW623.08 g/mol
LogP7.51
Rot. Bonds7

About methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 167137503) has the molecular formula C32H25ClF2N2O5S and a molecular weight of 623.08 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
PubChem CID167137503
Molecular FormulaC32H25ClF2N2O5S
Molecular Weight623.08 g/mol
Exact Mass622.11
IUPAC Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n2CC2CCO2)s1
InChIInChI=1S/C32H25ClF2N2O5S/c1-32(22-9-8-19(33)14-24(22)35)41-26-5-3-4-21(29(26)42-32)17-6-7-18(23(34)12-17)13-28-36-30-25(15-27(43-30)31(38)39-2)37(28)16-20-10-11-40-20/h3-9,12,14-15,20H,10-11,13,16H2,1-2H3
InChIKeyGRKGEEOYVHYBEU-UHFFFAOYSA-N
XLogP7.51
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate with MolForge

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Related Compounds

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544888
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
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189314
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167633615
3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 156813655
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137967
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813683
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156813636
1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
CID 167670217
2-[[4-[(2S)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095225
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (CID 167137503) is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(Cc3ccc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n2CC2CCO2)s1.
What is the InChIKey of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is GRKGEEOYVHYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N2O5S/c1-32(22-9-8-19(33)14-24(22)35)41-26-5-3-4-21(29(26)42-32)17-6-7-18(23(34)12-17)13-28-36-30-25(15-27(43-30)31(38)39-2)37(28)16-20-10-11-40-20/h3-9,12,14-15,20H,10-11,13,16H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 623.08 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 167137503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).