2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid

C20H21FN2O4S — CID 69466804

IUPAC2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccc(F)cc2N1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20(10-19(25)26)22-16-6-5-15(21)9-17(16)23-20/h4-9,22-23H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyBSRMCKSTCZWBMZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.33
Rot. Bonds8

About 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466804) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69466804
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccc(F)cc2N1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20(10-19(25)26)22-16-6-5-15(21)9-17(16)23-20/h4-9,22-23H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyBSRMCKSTCZWBMZ-UHFFFAOYSA-N
XLogP4.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466804) is 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCOc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccc(F)cc2N1.
What is the InChIKey of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is BSRMCKSTCZWBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20(10-19(25)26)22-16-6-5-15(21)9-17(16)23-20/h4-9,22-23H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).