3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid

C20H21ClN2O3S — CID 10046848

IUPAC3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccsc2C(=O)O)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyWICPPDWVFHMITO-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.85
Rot. Bonds8

About 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 10046848) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID10046848
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccsc2C(=O)O)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyWICPPDWVFHMITO-UHFFFAOYSA-N
XLogP4.85
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
CID 54248895
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 14989466
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
dipotassium bis([2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol)
CID 141081741
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167709888
sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate
CID 23700857
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid (CID 10046848) is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is WICPPDWVFHMITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid?
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 404.92 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10046848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).