1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid

C10H8BrNO2S — CID 79103697

IUPAC1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cc(Br)cs2)c1
InChIInChI=1S/C10H8BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyXIXHAWISKLWLTI-UHFFFAOYSA-N
MW286.15 g/mol
LogP3.06
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103697) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103697
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cc(Br)cs2)c1
InChIInChI=1S/C10H8BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyXIXHAWISKLWLTI-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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Related Compounds

[1-[(4-bromothiophen-2-yl)methyl]pyrrol-3-yl]methanol
CID 66399334
1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrole-3-carboxylic acid
CID 79103512
1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
CID 79103700
1-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 79009204
1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylic acid
CID 79103868

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid (CID 79103697) is 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid is O=C(O)c1ccn(Cc2cc(Br)cs2)c1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is XIXHAWISKLWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h1-4,6H,5H2,(H,13,14).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-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-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).