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

C22H24FN3O4S — CID 69313717

IUPAC2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C22H24FN3O4S/c1-4-25(5-2)21(29)14-6-9-19(30-3)15(10-14)13-31-22-24-17-11-16(23)7-8-18(17)26(22)12-20(27)28/h6-11H,4-5,12-13H2,1-3H3,(H,27,28)
InChIKeyIUAINRSWZGMCFV-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.04
Rot. Bonds9

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

2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69313717) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69313717
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIInChI=1S/C22H24FN3O4S/c1-4-25(5-2)21(29)14-6-9-19(30-3)15(10-14)13-31-22-24-17-11-16(23)7-8-18(17)26(22)12-20(27)28/h6-11H,4-5,12-13H2,1-3H3,(H,27,28)
InChIKeyIUAINRSWZGMCFV-UHFFFAOYSA-N
XLogP4.04
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69313717) is 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is CCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is IUAINRSWZGMCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-4-25(5-2)21(29)14-6-9-19(30-3)15(10-14)13-31-22-24-17-11-16(23)7-8-18(17)26(22)12-20(27)28/h6-11H,4-5,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69313717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).