1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole

C26H26ClN3O4S2 — CID 54248895

IUPAC1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)O)cc1
InChIInChI=1S/C26H26ClN3O4S2/c1-2-3-9-23-28-25(27)22(17-31)29(23)16-18-10-12-19(13-11-18)24-21(14-15-35-24)30(36(33)34)26(32)20-7-5-4-6-8-20/h4-8,10-15,31H,2-3,9,16-17H2,1H3,(H,33,34)
InChIKeyKRYZGBDJCQALHE-UHFFFAOYSA-N
MW544.10 g/mol
LogP5.93
Rot. Bonds10

About 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole

1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole (PubChem CID 54248895) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole.

Molecular Properties

Compound Name1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
PubChem CID54248895
Molecular FormulaC26H26ClN3O4S2
Molecular Weight544.10 g/mol
Exact Mass543.11
IUPAC Name1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)O)cc1
InChIInChI=1S/C26H26ClN3O4S2/c1-2-3-9-23-28-25(27)22(17-31)29(23)16-18-10-12-19(13-11-18)24-21(14-15-35-24)30(36(33)34)26(32)20-7-5-4-6-8-20/h4-8,10-15,31H,2-3,9,16-17H2,1H3,(H,33,34)
InChIKeyKRYZGBDJCQALHE-UHFFFAOYSA-N
XLogP5.93
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
[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]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 14989466
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
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
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
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
CID 54499907
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate
CID 70324653

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole?
The IUPAC name of 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole (CID 54248895) is 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole.
What is the SMILES notation for 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole?
The canonical SMILES for 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)O)cc1.
What is the InChIKey of 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole?
The InChIKey is KRYZGBDJCQALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c1-2-3-9-23-28-25(27)22(17-31)29(23)16-18-10-12-19(13-11-18)24-21(14-15-35-24)30(36(33)34)26(32)20-7-5-4-6-8-20/h4-8,10-15,31H,2-3,9,16-17H2,1H3,(H,33,34).
What are the key properties of 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole?
1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole has a molecular weight of 544.10 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole is sourced from PubChem (CID 54248895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).