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

C15H25N3O2S — CID 81344286

IUPAC2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC(C)CN1CCCC1
InChIInChI=1S/C15H25N3O2S/c1-3-13-8-16-15(21-11-14(19)20)18(13)10-12(2)9-17-6-4-5-7-17/h8,12H,3-7,9-11H2,1-2H3,(H,19,20)
InChIKeyXXAXTIDLMPBXTF-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.35
Rot. Bonds8

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

2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81344286) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81344286
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC(C)CN1CCCC1
InChIInChI=1S/C15H25N3O2S/c1-3-13-8-16-15(21-11-14(19)20)18(13)10-12(2)9-17-6-4-5-7-17/h8,12H,3-7,9-11H2,1-2H3,(H,19,20)
InChIKeyXXAXTIDLMPBXTF-UHFFFAOYSA-N
XLogP2.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 81344286) is 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CC(C)CN1CCCC1.
What is the InChIKey of 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is XXAXTIDLMPBXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-13-8-16-15(21-11-14(19)20)18(13)10-12(2)9-17-6-4-5-7-17/h8,12H,3-7,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 311.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).