4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid

C12H13N3O2S — CID 114527091

IUPAC4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
SMILESCn1ccnc1CCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-15-6-5-14-11(15)3-7-18-9-2-4-13-10(8-9)12(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyRVKWIBHZCAXEFW-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.85
Rot. Bonds5

About 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid

4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 114527091) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
PubChem CID114527091
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
SMILESCn1ccnc1CCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-15-6-5-14-11(15)3-7-18-9-2-4-13-10(8-9)12(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyRVKWIBHZCAXEFW-UHFFFAOYSA-N
XLogP1.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
CID 79554378
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 114527073
4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554470
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79553961
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid (CID 114527091) is 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid is Cn1ccnc1CCSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is RVKWIBHZCAXEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15-6-5-14-11(15)3-7-18-9-2-4-13-10(8-9)12(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114527091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).