2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid

C14H20N4O2S — CID 81345227

IUPAC2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCCCn1ccnc1
InChIInChI=1S/C14H20N4O2S/c1-2-12-9-16-14(21-10-13(19)20)18(12)7-4-3-6-17-8-5-15-11-17/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,19,20)
InChIKeyMNOQZALAAZXGGH-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.30
Rot. Bonds9

About 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81345227) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81345227
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCCCn1ccnc1
InChIInChI=1S/C14H20N4O2S/c1-2-12-9-16-14(21-10-13(19)20)18(12)7-4-3-6-17-8-5-15-11-17/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,19,20)
InChIKeyMNOQZALAAZXGGH-UHFFFAOYSA-N
XLogP2.30
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 83114588
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
2-[5-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 106038664
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid (CID 81345227) is 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CCCCn1ccnc1.
What is the InChIKey of 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MNOQZALAAZXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-2-12-9-16-14(21-10-13(19)20)18(12)7-4-3-6-17-8-5-15-11-17/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,19,20).
What are the key properties of 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.41 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81345227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).