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

C14H12N2OS — CID 2063413

IUPAC2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-n2cccc2C=O)sc2c1CCCC2
InChIInChI=1S/C14H12N2OS/c15-8-12-11-5-1-2-6-13(11)18-14(12)16-7-3-4-10(16)9-17/h3-4,7,9H,1-2,5-6H2
InChIKeyWMVXDJRDVGEDTF-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.10
Rot. Bonds2

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

2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2063413) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID2063413
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-n2cccc2C=O)sc2c1CCCC2
InChIInChI=1S/C14H12N2OS/c15-8-12-11-5-1-2-6-13(11)18-14(12)16-7-3-4-10(16)9-17/h3-4,7,9H,1-2,5-6H2
InChIKeyWMVXDJRDVGEDTF-UHFFFAOYSA-N
XLogP3.10
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'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-carbonitrile?
The IUPAC name of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 2063413) is 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(-n2cccc2C=O)sc2c1CCCC2.
What is the InChIKey of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is WMVXDJRDVGEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-8-12-11-5-1-2-6-13(11)18-14(12)16-7-3-4-10(16)9-17/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 2063413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).