6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine

C22H20Cl2N2S — CID 156810509

About 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine

6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine (PubChem CID 156810509) has the molecular formula C22H20Cl2N2S and a molecular weight of 415.39 g/mol. Its IUPAC name is 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine.

Molecular Properties

• Compound Name: 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
• PubChem CID: 156810509
• Molecular Formula: C22H20Cl2N2S
• Molecular Weight: 415.39 g/mol
• Exact Mass: 414.07
• IUPAC Name: 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
• SMILES: C=CC(=C)N1CCc2cc(Cl)sc2C1.Clc1ncccc1-c1ccccc1
• InChI: InChI=1S/C11H12ClNS.C11H8ClN/c1-3-8(2)13-5-4-9-6-11(12)14-10(9)7-13;12-11-10(7-4-8-13-11)9-5-2-1-3-6-9/h3,6H,1-2,4-5,7H2;1-8H
• InChIKey: UNVBVJMIRNUJNW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?

The IUPAC name of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine (CID 156810509) is 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine.

What is the SMILES notation for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?

The canonical SMILES for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine is C=CC(=C)N1CCc2cc(Cl)sc2C1.Clc1ncccc1-c1ccccc1.

What is the InChIKey of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?

The InChIKey is UNVBVJMIRNUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS.C11H8ClN/c1-3-8(2)13-5-4-9-6-11(12)14-10(9)7-13;12-11-10(7-4-8-13-11)9-5-2-1-3-6-9/h3,6H,1-2,4-5,7H2;1-8H.

What are the key properties of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?

6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine has a molecular weight of 415.39 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine is sourced from PubChem (CID 156810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).