2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

C22H23FN2O4S — CID 69314007

IUPAC2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H23FN2O4S/c1-3-4-9-29-20-8-5-15(14(2)26)10-16(20)13-30-22-24-18-11-17(23)6-7-19(18)25(22)12-21(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,27,28)
InChIKeyVARJKIVVSDZDKA-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.93
Rot. Bonds10

About 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69314007) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69314007
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H23FN2O4S/c1-3-4-9-29-20-8-5-15(14(2)26)10-16(20)13-30-22-24-18-11-17(23)6-7-19(18)25(22)12-21(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,27,28)
InChIKeyVARJKIVVSDZDKA-UHFFFAOYSA-N
XLogP4.93
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
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-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69314007) is 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is CCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is VARJKIVVSDZDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-3-4-9-29-20-8-5-15(14(2)26)10-16(20)13-30-22-24-18-11-17(23)6-7-19(18)25(22)12-21(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69314007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).