2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid

C23H26N2O4S2 — CID 14628073

IUPAC2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(SCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O4S2/c1-3-6-17-20(10-8-16(14(2)26)21(17)27)30-11-4-5-12-31-23-24-18-9-7-15(22(28)29)13-19(18)25-23/h7-10,13,27H,3-6,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyJWVDXRJXXYKABA-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid

2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628073) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628073
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(SCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O4S2/c1-3-6-17-20(10-8-16(14(2)26)21(17)27)30-11-4-5-12-31-23-24-18-9-7-15(22(28)29)13-19(18)25-23/h7-10,13,27H,3-6,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyJWVDXRJXXYKABA-UHFFFAOYSA-N
XLogP5.79
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 14628045
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
CID 13295530
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 84615024
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
CID 139812504
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 14628073) is 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(SCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JWVDXRJXXYKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-3-6-17-20(10-8-16(14(2)26)21(17)27)30-11-4-5-12-31-23-24-18-9-7-15(22(28)29)13-19(18)25-23/h7-10,13,27H,3-6,11-12H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 458.61 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).