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

C18H19ClN2O3S — CID 15675420

IUPAC5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C18H19ClN2O3S/c1-2-3-4-16-20-17(19)13(10-22)21(16)9-11-5-6-14-12(7-11)8-15(25-14)18(23)24/h5-8,22H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyFDINUGFWPPCLCX-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.33
Rot. Bonds7

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

5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 15675420) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID15675420
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C18H19ClN2O3S/c1-2-3-4-16-20-17(19)13(10-22)21(16)9-11-5-6-14-12(7-11)8-15(25-14)18(23)24/h5-8,22H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyFDINUGFWPPCLCX-UHFFFAOYSA-N
XLogP4.33
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
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-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile
CID 67941288
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-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 15675420) is 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is FDINUGFWPPCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-3-4-16-20-17(19)13(10-22)21(16)9-11-5-6-14-12(7-11)8-15(25-14)18(23)24/h5-8,22H,2-4,9-10H2,1H3,(H,23,24).
What are the key properties of 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 15675420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).