buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole

C22H25ClN2S2 — CID 156810577

About buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole

buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole (PubChem CID 156810577) has the molecular formula C22H25ClN2S2 and a molecular weight of 417.04 g/mol. Its IUPAC name is buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole
• PubChem CID: 156810577
• Molecular Formula: C22H25ClN2S2
• Molecular Weight: 417.04 g/mol
• Exact Mass: 416.11
• IUPAC Name: buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole
• SMILES: C=CC=C.CN1CCc2cc(Cl)sc2C1.Cc1ncsc1-c1ccccc1
• InChI: InChI=1S/C10H9NS.C8H10ClNS.C4H6/c1-8-10(12-7-11-8)9-5-3-2-4-6-9;1-10-3-2-6-4-8(9)11-7(6)5-10;1-3-4-2/h2-7H,1H3;4H,2-3,5H2,1H3;3-4H,1-2H2
• InChIKey: RCUJXWIPJFPKMP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 16.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole?

The IUPAC name of buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole (CID 156810577) is buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole.

What is the SMILES notation for buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole?

The canonical SMILES for buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole is C=CC=C.CN1CCc2cc(Cl)sc2C1.Cc1ncsc1-c1ccccc1.

What is the InChIKey of buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole?

The InChIKey is RCUJXWIPJFPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.C8H10ClNS.C4H6/c1-8-10(12-7-11-8)9-5-3-2-4-6-9;1-10-3-2-6-4-8(9)11-7(6)5-10;1-3-4-2/h2-7H,1H3;4H,2-3,5H2,1H3;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole?

buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole has a molecular weight of 417.04 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole is sourced from PubChem (CID 156810577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).