2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C14H23N3O2S — CID 81336546

IUPAC2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC1CCN(CC)C1
InChIInChI=1S/C14H23N3O2S/c1-3-12-7-15-14(20-10-13(18)19)17(12)9-11-5-6-16(4-2)8-11/h7,11H,3-6,8-10H2,1-2H3,(H,18,19)
InChIKeyAKJRZQSXSZYRGC-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.96
Rot. Bonds7

About 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336546) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81336546
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC1CCN(CC)C1
InChIInChI=1S/C14H23N3O2S/c1-3-12-7-15-14(20-10-13(18)19)17(12)9-11-5-6-16(4-2)8-11/h7,11H,3-6,8-10H2,1-2H3,(H,18,19)
InChIKeyAKJRZQSXSZYRGC-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336707
2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337410
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620
2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81344286
2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896184
2-(1-cyclohexyl-5-ethylimidazol-2-yl)sulfanylacetic acid
CID 81337465
2-[[5-ethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60855449
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81336546) is 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CC1CCN(CC)C1.
What is the InChIKey of 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is AKJRZQSXSZYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-12-7-15-14(20-10-13(18)19)17(12)9-11-5-6-16(4-2)8-11/h7,11H,3-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 297.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).