2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid

C13H7BrF2N2O2S — CID 63796398

IUPAC2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2sccc2Br)nc2cc(F)c(F)cc21
InChIInChI=1S/C13H7BrF2N2O2S/c14-6-1-2-21-12(6)13-17-9-3-7(15)8(16)4-10(9)18(13)5-11(19)20/h1-4H,5H2,(H,19,20)
InChIKeyAJVBIAMMQAEYBJ-UHFFFAOYSA-N
MW373.18 g/mol
LogP3.89
Rot. Bonds3

About 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid

2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid (PubChem CID 63796398) has the molecular formula C13H7BrF2N2O2S and a molecular weight of 373.18 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid
PubChem CID63796398
Molecular FormulaC13H7BrF2N2O2S
Molecular Weight373.18 g/mol
Exact Mass371.94
IUPAC Name2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2sccc2Br)nc2cc(F)c(F)cc21
InChIInChI=1S/C13H7BrF2N2O2S/c14-6-1-2-21-12(6)13-17-9-3-7(15)8(16)4-10(9)18(13)5-11(19)20/h1-4H,5H2,(H,19,20)
InChIKeyAJVBIAMMQAEYBJ-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid (CID 63796398) is 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid is O=C(O)Cn1c(-c2sccc2Br)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The InChIKey is AJVBIAMMQAEYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O2S/c14-6-1-2-21-12(6)13-17-9-3-7(15)8(16)4-10(9)18(13)5-11(19)20/h1-4H,5H2,(H,19,20).
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid has a molecular weight of 373.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-5,6-difluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 63796398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).