methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C23H21N3O4S — CID 174209358

IUPACmethyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(-c4cccc(=O)[nH]4)cc3)n2CC2CCO2)s1
InChIInChI=1S/C23H21N3O4S/c1-29-23(28)19-12-18-22(31-19)25-20(26(18)13-16-9-10-30-16)11-14-5-7-15(8-6-14)17-3-2-4-21(27)24-17/h2-8,12,16H,9-11,13H2,1H3,(H,24,27)
InChIKeyWIDNEMZRQMHWSS-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.62
Rot. Bonds6

About methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 174209358) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID174209358
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(Cc3ccc(-c4cccc(=O)[nH]4)cc3)n2CC2CCO2)s1
InChIInChI=1S/C23H21N3O4S/c1-29-23(28)19-12-18-22(31-19)25-20(26(18)13-16-9-10-30-16)11-14-5-7-15(8-6-14)17-3-2-4-21(27)24-17/h2-8,12,16H,9-11,13H2,1H3,(H,24,27)
InChIKeyWIDNEMZRQMHWSS-UHFFFAOYSA-N
XLogP3.62
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544914
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
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
ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517410
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
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
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-(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-[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
2-[[4-(2,2-dimethyl-1,3-benzodioxol-4-yl)piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 174263742
methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 171433853
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 174209358) is methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(Cc3ccc(-c4cccc(=O)[nH]4)cc3)n2CC2CCO2)s1.
What is the InChIKey of methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is WIDNEMZRQMHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-29-23(28)19-12-18-22(31-19)25-20(26(18)13-16-9-10-30-16)11-14-5-7-15(8-6-14)17-3-2-4-21(27)24-17/h2-8,12,16H,9-11,13H2,1H3,(H,24,27).
What are the key properties of methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 174209358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).