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

C22H24N2O5S — CID 14628044

IUPAC2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O5S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)29-10-4-11-30-22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyUUZDIQJWFYJFML-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.68
Rot. Bonds10

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

2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628044) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628044
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O5S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)29-10-4-11-30-22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyUUZDIQJWFYJFML-UHFFFAOYSA-N
XLogP4.68
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 14628044) is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is UUZDIQJWFYJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)29-10-4-11-30-22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).