2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid

C14H17N3O2S — CID 81337418

IUPAC2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1cccc(C)n1
InChIInChI=1S/C14H17N3O2S/c1-3-12-7-15-14(20-9-13(18)19)17(12)8-11-6-4-5-10(2)16-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyFTBKETLNSBLLLW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.37
Rot. Bonds6

About 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337418) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337418
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1cccc(C)n1
InChIInChI=1S/C14H17N3O2S/c1-3-12-7-15-14(20-9-13(18)19)17(12)8-11-6-4-5-10(2)16-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyFTBKETLNSBLLLW-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[1-(2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961785
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 796323
Ethyl 2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate
CID 3214182
methyl 4-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 3849132
{[(3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]thio}acetic acid
CID 20955361
(2-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772433
8-Imidazo[1,5-a]pyridin-5-yl-oct-2-enoic acid
CID 13206150
5-Imidazo[1,5-a]pyridin-5-yl-penta-2,4-dienoic acid
CID 13206156
2-({1-[4-(propan-2-yl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid
CID 4961804

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81337418) is 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1Cc1cccc(C)n1.
What is the InChIKey of 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is FTBKETLNSBLLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-12-7-15-14(20-9-13(18)19)17(12)8-11-6-4-5-10(2)16-11/h4-7H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.37, 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-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).