N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide

C26H16N2OS — CID 162398268

IUPACN-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2ccc3cccc4cc(-c5cccs5)c1c2c34)c1ccccn1
InChIInChI=1S/C26H16N2OS/c29-26(21-7-1-2-13-27-21)28-20-12-11-17-10-9-16-5-3-6-18-15-19(22-8-4-14-30-22)25(20)24(17)23(16)18/h1-15H,(H,28,29)
InChIKeyLXKFXFHXTDBJIU-UHFFFAOYSA-N
MW404.49 g/mol
LogP6.96
Rot. Bonds3

About N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide

N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide (PubChem CID 162398268) has the molecular formula C26H16N2OS and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide
PubChem CID162398268
Molecular FormulaC26H16N2OS
Molecular Weight404.49 g/mol
Exact Mass404.10
IUPAC NameN-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2ccc3cccc4cc(-c5cccs5)c1c2c34)c1ccccn1
InChIInChI=1S/C26H16N2OS/c29-26(21-7-1-2-13-27-21)28-20-12-11-17-10-9-16-5-3-6-18-15-19(22-8-4-14-30-22)25(20)24(17)23(16)18/h1-15H,(H,28,29)
InChIKeyLXKFXFHXTDBJIU-UHFFFAOYSA-N
XLogP6.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide (CID 162398268) is N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide is O=C(Nc1ccc2ccc3cccc4cc(-c5cccs5)c1c2c34)c1ccccn1.
What is the InChIKey of N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide?
The InChIKey is LXKFXFHXTDBJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2OS/c29-26(21-7-1-2-13-27-21)28-20-12-11-17-10-9-16-5-3-6-18-15-19(22-8-4-14-30-22)25(20)24(17)23(16)18/h1-15H,(H,28,29).
What are the key properties of N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide?
N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-thiophen-2-ylpyren-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 162398268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).