4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid

C14H11NO2S — CID 1455125

IUPAC4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyJTMIZOCJKADUHV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.45
Rot. Bonds3

About 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid

4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 1455125) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID1455125
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyJTMIZOCJKADUHV-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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Frequently Asked Questions

What is the IUPAC name of 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid (CID 1455125) is 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid is O=C(O)c1cc2sccc2n1Cc1ccccc1.
What is the InChIKey of 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is JTMIZOCJKADUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17).
What are the key properties of 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid?
4-benzylthieno[3,2-b]pyrrole-5-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 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 1455125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).