methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C12H13BrN2O3S — CID 164544914

IUPACmethyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(CBr)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C12H13BrN2O3S/c1-17-12(16)9-4-8-11(19-9)14-10(5-13)15(8)6-7-2-3-18-7/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyKSIRAKMYTMKTDP-ZETCQYMHSA-N
MW345.22 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 164544914) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID164544914
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Namemethyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(CBr)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C12H13BrN2O3S/c1-17-12(16)9-4-8-11(19-9)14-10(5-13)15(8)6-7-2-3-18-7/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyKSIRAKMYTMKTDP-ZETCQYMHSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 164544914) is methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(CBr)n2C[C@@H]2CCO2)s1.
What is the InChIKey of methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is KSIRAKMYTMKTDP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-17-12(16)9-4-8-11(19-9)14-10(5-13)15(8)6-7-2-3-18-7/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 345.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 164544914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).