2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

C22H24FN3O4S — CID 69316129

IUPAC2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C22H24FN3O4S/c1-3-4-9-24-21(29)14-5-8-19(30-2)15(10-14)13-31-22-25-17-11-16(23)6-7-18(17)26(22)12-20(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyPCMUEDIHLGLRQZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.09
Rot. Bonds10

About 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69316129) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69316129
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C22H24FN3O4S/c1-3-4-9-24-21(29)14-5-8-19(30-2)15(10-14)13-31-22-25-17-11-16(23)6-7-18(17)26(22)12-20(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyPCMUEDIHLGLRQZ-UHFFFAOYSA-N
XLogP4.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
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-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69316129) is 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is PCMUEDIHLGLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-3-4-9-24-21(29)14-5-8-19(30-2)15(10-14)13-31-22-25-17-11-16(23)6-7-18(17)26(22)12-20(27)28/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69316129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).