ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate

C19H18BrN3O2S — CID 102184592

IUPACethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nccn2CCc2ccccc2Br)nc1
InChIInChI=1S/C19H18BrN3O2S/c1-2-25-18(24)15-7-8-17(22-13-15)26-19-21-10-12-23(19)11-9-14-5-3-4-6-16(14)20/h3-8,10,12-13H,2,9,11H2,1H3
InChIKeyYCHVFQXFRMZYSI-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.61
Rot. Bonds7

About ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate

ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 102184592) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate
PubChem CID102184592
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Nameethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nccn2CCc2ccccc2Br)nc1
InChIInChI=1S/C19H18BrN3O2S/c1-2-25-18(24)15-7-8-17(22-13-15)26-19-21-10-12-23(19)11-9-14-5-3-4-6-16(14)20/h3-8,10,12-13H,2,9,11H2,1H3
InChIKeyYCHVFQXFRMZYSI-UHFFFAOYSA-N
XLogP4.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
CID 31536166
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-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
CID 32800285
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248
ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536327
ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
CID 103613537
ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
CID 32800632

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate (CID 102184592) is ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nccn2CCc2ccccc2Br)nc1.
What is the InChIKey of ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is YCHVFQXFRMZYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-2-25-18(24)15-7-8-17(22-13-15)26-19-21-10-12-23(19)11-9-14-5-3-4-6-16(14)20/h3-8,10,12-13H,2,9,11H2,1H3.
What are the key properties of ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate?
ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 432.34 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-[2-(2-bromophenyl)ethyl]imidazol-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 102184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).