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

C24H26N2O6S — CID 14628047

IUPAC2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1OC(C)=O
InChIInChI=1S/C24H26N2O6S/c1-4-6-18-21(10-8-17(14(2)27)22(18)32-15(3)28)31-11-5-12-33-24-25-19-9-7-16(23(29)30)13-20(19)26-24/h7-10,13H,4-6,11-12H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyGDVCHJFSTAYUNQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.90
Rot. Bonds11

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

2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628047) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628047
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1OC(C)=O
InChIInChI=1S/C24H26N2O6S/c1-4-6-18-21(10-8-17(14(2)27)22(18)32-15(3)28)31-11-5-12-33-24-25-19-9-7-16(23(29)30)13-20(19)26-24/h7-10,13H,4-6,11-12H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyGDVCHJFSTAYUNQ-UHFFFAOYSA-N
XLogP4.90
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 14628047) is 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1OC(C)=O.
What is the InChIKey of 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GDVCHJFSTAYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-4-6-18-21(10-8-17(14(2)27)22(18)32-15(3)28)31-11-5-12-33-24-25-19-9-7-16(23(29)30)13-20(19)26-24/h7-10,13H,4-6,11-12H2,1-3H3,(H,25,26)(H,29,30).
What are the key properties of 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-3-acetyloxy-2-propylphenoxy)propylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).