5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid

C11H11IN2O3S — CID 70465429

IUPAC5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1OC(I)Cn1ccnc1
InChIInChI=1S/C11H11IN2O3S/c1-7-4-8(10(15)16)18-11(7)17-9(12)5-14-3-2-13-6-14/h2-4,6,9H,5H2,1H3,(H,15,16)
InChIKeyBWASPWDLOHKLJA-UHFFFAOYSA-N
MW378.19 g/mol
LogP2.79
Rot. Bonds5

About 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid

5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 70465429) has the molecular formula C11H11IN2O3S and a molecular weight of 378.19 g/mol. Its IUPAC name is 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID70465429
Molecular FormulaC11H11IN2O3S
Molecular Weight378.19 g/mol
Exact Mass377.95
IUPAC Name5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1OC(I)Cn1ccnc1
InChIInChI=1S/C11H11IN2O3S/c1-7-4-8(10(15)16)18-11(7)17-9(12)5-14-3-2-13-6-14/h2-4,6,9H,5H2,1H3,(H,15,16)
InChIKeyBWASPWDLOHKLJA-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-imidazol-1-ylethoxy)-3-methylthiophen-2-yl] methyl carbonate
CID 70466919
4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
CID 28932799
2-(imidazol-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 131142423
4-(2-imidazol-1-ylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328610
4-(1-imidazol-1-ylpropan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61355869
5-[(1-imidazol-1-ylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103246721
1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]imidazole;oxalic acid
CID 44828386
methyl 5-(2-imidazol-1-ylethoxy)-3-methylthiophene-2-carboxylate
CID 13376234
2-(1-imidazol-1-ylpropan-2-ylamino)-6-methylpyridine-4-carboxylic acid
CID 113378590
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
N-(1-imidazol-1-ylpropan-2-yl)-5-methylthiophene-2-carboxamide
CID 47187508
N-[(2S,3S)-1-imidazol-1-yl-3-methylpentan-2-yl]-3-methyl-4-phenylbenzamide
CID 155518982

Frequently Asked Questions

What is the IUPAC name of 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid (CID 70465429) is 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1OC(I)Cn1ccnc1.
What is the InChIKey of 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is BWASPWDLOHKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O3S/c1-7-4-8(10(15)16)18-11(7)17-9(12)5-14-3-2-13-6-14/h2-4,6,9H,5H2,1H3,(H,15,16).
What are the key properties of 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid?
5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 378.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-imidazol-1-yl-1-iodoethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 70465429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).