(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C16H16N2OS — CID 122272632

IUPAC(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CC2CC1CS2
InChIInChI=1S/C16H16N2OS/c19-16(18-10-15-9-14(18)11-20-15)12-3-5-13(6-4-12)17-7-1-2-8-17/h1-8,14-15H,9-11H2
InChIKeyOLMVHBLCVKIGLA-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.81
Rot. Bonds2

About (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272632) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272632
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CC2CC1CS2
InChIInChI=1S/C16H16N2OS/c19-16(18-10-15-9-14(18)11-20-15)12-3-5-13(6-4-12)17-7-1-2-8-17/h1-8,14-15H,9-11H2
InChIKeyOLMVHBLCVKIGLA-UHFFFAOYSA-N
XLogP2.81
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272632) is (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CC2CC1CS2.
What is the InChIKey of (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is OLMVHBLCVKIGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-16(18-10-15-9-14(18)11-20-15)12-3-5-13(6-4-12)17-7-1-2-8-17/h1-8,14-15H,9-11H2.
What are the key properties of (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 284.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).