2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

C27H26FN3O4S — CID 69318895

IUPAC2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C27H26FN3O4S/c1-3-30(15-18-7-5-4-6-8-18)26(34)19-9-12-24(35-2)20(13-19)17-36-27-29-22-14-21(28)10-11-23(22)31(27)16-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33)
InChIKeyGNSJEAKEIUXEQQ-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.22
Rot. Bonds10

About 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69318895) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69318895
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C27H26FN3O4S/c1-3-30(15-18-7-5-4-6-8-18)26(34)19-9-12-24(35-2)20(13-19)17-36-27-29-22-14-21(28)10-11-23(22)31(27)16-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33)
InChIKeyGNSJEAKEIUXEQQ-UHFFFAOYSA-N
XLogP5.22
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69318895) is 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is GNSJEAKEIUXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-3-30(15-18-7-5-4-6-8-18)26(34)19-9-12-24(35-2)20(13-19)17-36-27-29-22-14-21(28)10-11-23(22)31(27)16-25(32)33/h4-14H,3,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 507.59 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69318895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).