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

C13H16N2O2S2 — CID 81337581

IUPAC2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1ccc(C)s1
InChIInChI=1S/C13H16N2O2S2/c1-3-10-6-14-13(18-8-12(16)17)15(10)7-11-5-4-9(2)19-11/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyMMONSRBGKDBQMA-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.04
Rot. Bonds6

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

2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337581) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337581
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1ccc(C)s1
InChIInChI=1S/C13H16N2O2S2/c1-3-10-6-14-13(18-8-12(16)17)15(10)7-11-5-4-9(2)19-11/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyMMONSRBGKDBQMA-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
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-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[1-[(2,4-difluorophenyl)methyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344371
2-[5-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 106038664
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 83114588
2-[5-ethyl-1-(2-methyl-2-thiophen-2-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81344298

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81337581) is 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1Cc1ccc(C)s1.
What is the InChIKey of 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MMONSRBGKDBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-10-6-14-13(18-8-12(16)17)15(10)7-11-5-4-9(2)19-11/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).