ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate

C18H17N3O2S — CID 31536166

IUPACethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nccn2Cc2ccccc2)nc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-17(22)15-8-9-16(20-12-15)24-18-19-10-11-21(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyQUIPLLJIQQGOHC-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.65
Rot. Bonds6

About ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate

ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate (PubChem CID 31536166) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
PubChem CID31536166
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nccn2Cc2ccccc2)nc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-17(22)15-8-9-16(20-12-15)24-18-19-10-11-21(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyQUIPLLJIQQGOHC-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate
CID 102184592
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
CID 32800285
ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536327
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
N-(1-benzylimidazol-2-yl)-6-ethoxypyridine-3-carboxamide
CID 51089674
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate (CID 31536166) is ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nccn2Cc2ccccc2)nc1.
What is the InChIKey of ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is QUIPLLJIQQGOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-17(22)15-8-9-16(20-12-15)24-18-19-10-11-21(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate?
ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 31536166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).