methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate

C17H16N2O2S — CID 82560942

IUPACmethyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccnc2Cc2cccs2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-17(20)14-5-2-4-13(10-14)12-19-8-7-18-16(19)11-15-6-3-9-22-15/h2-10H,11-12H2,1H3
InChIKeyUGJFHPBKWYPJSG-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate

methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate (PubChem CID 82560942) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
PubChem CID82560942
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccnc2Cc2cccs2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-17(20)14-5-2-4-13(10-14)12-19-8-7-18-16(19)11-15-6-3-9-22-15/h2-10H,11-12H2,1H3
InChIKeyUGJFHPBKWYPJSG-UHFFFAOYSA-N
XLogP3.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
3-(thiophen-2-ylmethyl)benzoyl chloride
CID 175504095
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
2-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]aniline
CID 82557902
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558265
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
CID 103186484
2-methyl-N-[[1-(thiophen-2-ylmethyl)imidazol-2-yl]methyl]propan-2-amine
CID 62223778
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate (CID 82560942) is methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ccnc2Cc2cccs2)c1.
What is the InChIKey of methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is UGJFHPBKWYPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-17(20)14-5-2-4-13(10-14)12-19-8-7-18-16(19)11-15-6-3-9-22-15/h2-10H,11-12H2,1H3.
What are the key properties of methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate?
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82560942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).