ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

C13H15ClN2O3S — CID 162517410

IUPACethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(CCl)n2CC2CCO2)s1
InChIInChI=1S/C13H15ClN2O3S/c1-2-18-13(17)10-5-9-12(20-10)15-11(6-14)16(9)7-8-3-4-19-8/h5,8H,2-4,6-7H2,1H3
InChIKeyWRRQAFWCGQBSAS-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 162517410) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
PubChem CID162517410
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Nameethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(CCl)n2CC2CCO2)s1
InChIInChI=1S/C13H15ClN2O3S/c1-2-18-13(17)10-5-9-12(20-10)15-11(6-14)16(9)7-8-3-4-19-8/h5,8H,2-4,6-7H2,1H3
InChIKeyWRRQAFWCGQBSAS-UHFFFAOYSA-N
XLogP2.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
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
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 174209358
ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 175968524
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate
CID 162517419
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (CID 162517410) is ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(CCl)n2CC2CCO2)s1.
What is the InChIKey of ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is WRRQAFWCGQBSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-2-18-13(17)10-5-9-12(20-10)15-11(6-14)16(9)7-8-3-4-19-8/h5,8H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?
ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 162517410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).