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

C25H22FN3O4S — CID 69319458

IUPAC2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H22FN3O4S/c1-33-22-10-7-17(24(32)27-13-16-5-3-2-4-6-16)11-18(22)15-34-25-28-20-12-19(26)8-9-21(20)29(25)14-23(30)31/h2-12H,13-15H2,1H3,(H,27,32)(H,30,31)
InChIKeyIJIRWDLJGHVIOL-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.49
Rot. Bonds9

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

2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69319458) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69319458
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H22FN3O4S/c1-33-22-10-7-17(24(32)27-13-16-5-3-2-4-6-16)11-18(22)15-34-25-28-20-12-19(26)8-9-21(20)29(25)14-23(30)31/h2-12H,13-15H2,1H3,(H,27,32)(H,30,31)
InChIKeyIJIRWDLJGHVIOL-UHFFFAOYSA-N
XLogP4.49
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69319458) is 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is COc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is IJIRWDLJGHVIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-33-22-10-7-17(24(32)27-13-16-5-3-2-4-6-16)11-18(22)15-34-25-28-20-12-19(26)8-9-21(20)29(25)14-23(30)31/h2-12H,13-15H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 479.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69319458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).