2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid

C20H19FN2O4S — CID 69315501

IUPAC2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(F)cc2n1C(C)C(=O)O
InChIInChI=1S/C20H19FN2O4S/c1-11(19(25)26)23-17-9-15(21)5-6-16(17)22-20(23)28-10-14-8-13(12(2)24)4-7-18(14)27-3/h4-9,11H,10H2,1-3H3,(H,25,26)
InChIKeyQZEHSBZQSODYBC-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.32
Rot. Bonds7

About 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid

2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid (PubChem CID 69315501) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid
PubChem CID69315501
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(F)cc2n1C(C)C(=O)O
InChIInChI=1S/C20H19FN2O4S/c1-11(19(25)26)23-17-9-15(21)5-6-16(17)22-20(23)28-10-14-8-13(12(2)24)4-7-18(14)27-3/h4-9,11H,10H2,1-3H3,(H,25,26)
InChIKeyQZEHSBZQSODYBC-UHFFFAOYSA-N
XLogP4.32
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid (CID 69315501) is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid is COc1ccc(C(C)=O)cc1CSc1nc2ccc(F)cc2n1C(C)C(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid?
The InChIKey is QZEHSBZQSODYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-11(19(25)26)23-17-9-15(21)5-6-16(17)22-20(23)28-10-14-8-13(12(2)24)4-7-18(14)27-3/h4-9,11H,10H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid?
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 69315501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).