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

C23H26N2O5S — CID 14628048

IUPAC2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O5S/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)
InChIKeyOBFGPDUDNYHPOW-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.07
Rot. Bonds11

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

2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628048) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628048
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O5S/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)
InChIKeyOBFGPDUDNYHPOW-UHFFFAOYSA-N
XLogP5.07
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 14628048) is 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is OBFGPDUDNYHPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/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-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 442.54 g/mol, XLogP of 5.07, 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-propylphenoxy)butylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).