2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C14H13NO3S — CID 754515

IUPAC2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C14H13NO3S/c16-8-9-4-3-7-15(9)13-12(14(17)18)10-5-1-2-6-11(10)19-13/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyRLHUXDYMGCWXPO-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 754515) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID754515
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C14H13NO3S/c16-8-9-4-3-7-15(9)13-12(14(17)18)10-5-1-2-6-11(10)19-13/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyRLHUXDYMGCWXPO-UHFFFAOYSA-N
XLogP2.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 754515) is 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is RLHUXDYMGCWXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-8-9-4-3-7-15(9)13-12(14(17)18)10-5-1-2-6-11(10)19-13/h3-4,7-8H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 754515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).