1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid

C10H8BrNO2S — CID 131036390

IUPAC1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1csc(Br)c1
InChIInChI=1S/C10H8BrNO2S/c11-9-4-7(6-15-9)5-12-3-1-2-8(12)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyXYOJSPWVICLHTL-UHFFFAOYSA-N
MW286.15 g/mol
LogP3.06
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 131036390) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID131036390
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1csc(Br)c1
InChIInChI=1S/C10H8BrNO2S/c11-9-4-7(6-15-9)5-12-3-1-2-8(12)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyXYOJSPWVICLHTL-UHFFFAOYSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid (CID 131036390) is 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is XYOJSPWVICLHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c11-9-4-7(6-15-9)5-12-3-1-2-8(12)10(13)14/h1-4,6H,5H2,(H,13,14).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 286.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 131036390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).