ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate

C23H25N3O5S — CID 43996459

IUPACethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(CO)cn1Cc1ccc(OC)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-31-22(29)19-6-4-5-7-20(19)25-21(28)15-32-23-24-17(14-27)13-26(23)12-16-8-10-18(30-2)11-9-16/h4-11,13,27H,3,12,14-15H2,1-2H3,(H,25,28)
InChIKeyRVDYBVBQLDQBTE-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.34
Rot. Bonds10

About ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 43996459) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID43996459
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Nameethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(CO)cn1Cc1ccc(OC)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-31-22(29)19-6-4-5-7-20(19)25-21(28)15-32-23-24-17(14-27)13-26(23)12-16-8-10-18(30-2)11-9-16/h4-11,13,27H,3,12,14-15H2,1-2H3,(H,25,28)
InChIKeyRVDYBVBQLDQBTE-UHFFFAOYSA-N
XLogP3.34
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621936
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163703
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 2556380
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7621960
methyl 3-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 46254739
ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573958
[1-[(4-methoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylimidazol-4-yl]methanol
CID 7621903
[2-[(4-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 43996459) is ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc(CO)cn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is RVDYBVBQLDQBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-31-22(29)19-6-4-5-7-20(19)25-21(28)15-32-23-24-17(14-27)13-26(23)12-16-8-10-18(30-2)11-9-16/h4-11,13,27H,3,12,14-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 43996459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).