1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid

C14H11NO2S — CID 79114183

IUPAC1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1csc2ccccc12
InChIInChI=1S/C14H11NO2S/c16-14(17)12-5-3-7-15(12)8-10-9-18-13-6-2-1-4-11(10)13/h1-7,9H,8H2,(H,16,17)
InChIKeyJDYZPKRUXUJJAO-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.45
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid

1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 79114183) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID79114183
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1csc2ccccc12
InChIInChI=1S/C14H11NO2S/c16-14(17)12-5-3-7-15(12)8-10-9-18-13-6-2-1-4-11(10)13/h1-7,9H,8H2,(H,16,17)
InChIKeyJDYZPKRUXUJJAO-UHFFFAOYSA-N
XLogP3.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)pyridin-2-one
CID 116618456
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-2-yl]ethanamine
CID 79102220
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
CID 131036390
1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione
CID 63779093
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid (CID 79114183) is 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is JDYZPKRUXUJJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-14(17)12-5-3-7-15(12)8-10-9-18-13-6-2-1-4-11(10)13/h1-7,9H,8H2,(H,16,17).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid?
1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 79114183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).