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

C18H16BrFN2O3S — CID 167137489

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(Br)cc3F)n2CC2CCO2)s1
InChIInChI=1S/C18H16BrFN2O3S/c1-24-18(23)15-8-14-17(26-15)21-16(22(14)9-12-4-5-25-12)6-10-2-3-11(19)7-13(10)20/h2-3,7-8,12H,4-6,9H2,1H3
InChIKeyJQYPMMKHCLJCDP-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.17
Rot. Bonds5

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

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 167137489) has the molecular formula C18H16BrFN2O3S and a molecular weight of 439.31 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
PubChem CID167137489
Molecular FormulaC18H16BrFN2O3S
Molecular Weight439.31 g/mol
Exact Mass438.00
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(Br)cc3F)n2CC2CCO2)s1
InChIInChI=1S/C18H16BrFN2O3S/c1-24-18(23)15-8-14-17(26-15)21-16(22(14)9-12-4-5-25-12)6-10-2-3-11(19)7-13(10)20/h2-3,7-8,12H,4-6,9H2,1H3
InChIKeyJQYPMMKHCLJCDP-UHFFFAOYSA-N
XLogP4.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544914
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544874
2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175389185
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544871
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
methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 174209358
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544897
methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 169178301
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544868
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 162517530
2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 171433834
2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 171433875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (CID 167137489) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(Cc3ccc(Br)cc3F)n2CC2CCO2)s1.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is JQYPMMKHCLJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O3S/c1-24-18(23)15-8-14-17(26-15)21-16(22(14)9-12-4-5-25-12)6-10-2-3-11(19)7-13(10)20/h2-3,7-8,12H,4-6,9H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 167137489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).