3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide

C21H17FN2OS2 — CID 143270391

About 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide

3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide (PubChem CID 143270391) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide
• PubChem CID: 143270391
• Molecular Formula: C21H17FN2OS2
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.08
• IUPAC Name: 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide
• SMILES: C=C/C=C(\S)c1ccc(C)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1
• InChI: InChI=1S/C21H17FN2OS2/c1-3-4-18(26)14-6-5-13(2)16(11-14)19-7-8-20(27-19)24-21(25)15-9-10-23-12-17(15)22/h3-12,26H,1H2,2H3,(H,24,25)/b18-4-
• InChIKey: QETWKGNRVUYQEP-LMXLVEHLSA-N
• XLogP: 5.97
• TPSA: 41.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide?

The IUPAC name of 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide (CID 143270391) is 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide is C=C/C=C(\S)c1ccc(C)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1.

What is the InChIKey of 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide?

The InChIKey is QETWKGNRVUYQEP-LMXLVEHLSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c1-3-4-18(26)14-6-5-13(2)16(11-14)19-7-8-20(27-19)24-21(25)15-9-10-23-12-17(15)22/h3-12,26H,1H2,2H3,(H,24,25)/b18-4-.

What are the key properties of 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide?

3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 143270391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).