2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid

C21H22N2O5S — CID 14628045

IUPAC2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H22N2O5S/c1-3-4-15-18(8-6-14(12(2)24)19(15)25)28-9-10-29-21-22-16-7-5-13(20(26)27)11-17(16)23-21/h5-8,11,25H,3-4,9-10H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyIXLQCIOLMXYKSS-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.29
Rot. Bonds9

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

2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628045) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628045
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H22N2O5S/c1-3-4-15-18(8-6-14(12(2)24)19(15)25)28-9-10-29-21-22-16-7-5-13(20(26)27)11-17(16)23-21/h5-8,11,25H,3-4,9-10H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyIXLQCIOLMXYKSS-UHFFFAOYSA-N
XLogP4.29
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.29
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-[4-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylbutylsulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 14628073
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112775404
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
CID 14723563
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 14628045) is 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is IXLQCIOLMXYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-4-15-18(8-6-14(12(2)24)19(15)25)28-9-10-29-21-22-16-7-5-13(20(26)27)11-17(16)23-21/h5-8,11,25H,3-4,9-10H2,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).