2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid

C13H21N3O2S — CID 81336462

IUPAC2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)CN2CCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-10-7-16(13(14-10)19-9-12(17)18)11(2)8-15-5-3-4-6-15/h7,11H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyCYEVITDYWDTUJQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336462) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336462
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)CN2CCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-10-7-16(13(14-10)19-9-12(17)18)11(2)8-15-5-3-4-6-15/h7,11H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyCYEVITDYWDTUJQ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 81336462) is 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(C(C)CN2CCCC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is CYEVITDYWDTUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-7-16(13(14-10)19-9-12(17)18)11(2)8-15-5-3-4-6-15/h7,11H,3-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).