ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate

C17H21N3O3S — CID 23830213

IUPACethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nccn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-14(24-17-18-10-11-20(17)3)15(21)19-13-8-6-12(7-9-13)16(22)23-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,21)
InChIKeyKGJICCFIZLAGQV-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate

ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate (PubChem CID 23830213) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
PubChem CID23830213
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nccn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-14(24-17-18-10-11-20(17)3)15(21)19-13-8-6-12(7-9-13)16(22)23-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,21)
InChIKeyKGJICCFIZLAGQV-UHFFFAOYSA-N
XLogP3.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
CID 2964289
N-[4-(acetylsulfamoyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 25034831
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23742388
N-(2-ethyl-6-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23743068
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
N-(2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23801417
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate (CID 23830213) is ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nccn2C)cc1.
What is the InChIKey of ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate?
The InChIKey is KGJICCFIZLAGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-14(24-17-18-10-11-20(17)3)15(21)19-13-8-6-12(7-9-13)16(22)23-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate?
ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 23830213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).