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

C13H21N3O2S — CID 81336707

IUPAC2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCC(Cn2c(C)cnc2SCC(=O)O)C1
InChIInChI=1S/C13H21N3O2S/c1-3-15-5-4-11(7-15)8-16-10(2)6-14-13(16)19-9-12(17)18/h6,11H,3-5,7-9H2,1-2H3,(H,17,18)
InChIKeyVQAJYKZTVLNIFF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.71
Rot. Bonds6

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

2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336707) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336707
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCC(Cn2c(C)cnc2SCC(=O)O)C1
InChIInChI=1S/C13H21N3O2S/c1-3-15-5-4-11(7-15)8-16-10(2)6-14-13(16)19-9-12(17)18/h6,11H,3-5,7-9H2,1-2H3,(H,17,18)
InChIKeyVQAJYKZTVLNIFF-UHFFFAOYSA-N
XLogP1.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81336707) is 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is CCN1CCC(Cn2c(C)cnc2SCC(=O)O)C1.
What is the InChIKey of 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VQAJYKZTVLNIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-15-5-4-11(7-15)8-16-10(2)6-14-13(16)19-9-12(17)18/h6,11H,3-5,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 283.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).