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

C22H24N2O6S — CID 14628046

IUPAC2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCC(O)CSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O6S/c1-3-4-16-19(8-6-15(12(2)25)20(16)27)30-10-14(26)11-31-22-23-17-7-5-13(21(28)29)9-18(17)24-22/h5-9,14,26-27H,3-4,10-11H2,1-2H3,(H,23,24)(H,28,29)
InChIKeyVBEJVOIJQBSEBP-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.65
Rot. Bonds10

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

2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628046) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid
PubChem CID14628046
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCC(O)CSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O6S/c1-3-4-16-19(8-6-15(12(2)25)20(16)27)30-10-14(26)11-31-22-23-17-7-5-13(21(28)29)9-18(17)24-22/h5-9,14,26-27H,3-4,10-11H2,1-2H3,(H,23,24)(H,28,29)
InChIKeyVBEJVOIJQBSEBP-UHFFFAOYSA-N
XLogP3.65
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid (CID 14628046) is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCC(O)CSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid?
The InChIKey is VBEJVOIJQBSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-4-16-19(8-6-15(12(2)25)20(16)27)30-10-14(26)11-31-22-23-17-7-5-13(21(28)29)9-18(17)24-22/h5-9,14,26-27H,3-4,10-11H2,1-2H3,(H,23,24)(H,28,29).
What are the key properties of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid?
2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).