3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid

C14H11BrN2O2S — CID 63798139

IUPAC3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2sccc2Br)nc2ccccc21
InChIInChI=1S/C14H11BrN2O2S/c15-9-6-8-20-13(9)14-16-10-3-1-2-4-11(10)17(14)7-5-12(18)19/h1-4,6,8H,5,7H2,(H,18,19)
InChIKeyVOXRTCRJLIVWNR-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.00
Rot. Bonds4

About 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid

3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 63798139) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid
PubChem CID63798139
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2sccc2Br)nc2ccccc21
InChIInChI=1S/C14H11BrN2O2S/c15-9-6-8-20-13(9)14-16-10-3-1-2-4-11(10)17(14)7-5-12(18)19/h1-4,6,8H,5,7H2,(H,18,19)
InChIKeyVOXRTCRJLIVWNR-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid (CID 63798139) is 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(-c2sccc2Br)nc2ccccc21.
What is the InChIKey of 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is VOXRTCRJLIVWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c15-9-6-8-20-13(9)14-16-10-3-1-2-4-11(10)17(14)7-5-12(18)19/h1-4,6,8H,5,7H2,(H,18,19).
What are the key properties of 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid?
3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 351.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromothiophen-2-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 63798139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).