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

C22H23ClN2S2 — CID 156810204

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

buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine (PubChem CID 156810204) has the molecular formula C22H23ClN2S2 and a molecular weight of 415.03 g/mol. Its IUPAC name is buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
• PubChem CID: 156810204
• Molecular Formula: C22H23ClN2S2
• Molecular Weight: 415.03 g/mol
• Exact Mass: 414.10
• IUPAC Name: buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
• SMILES: C=CC=C.Cc1ncsc1-c1ccccc1C1CN(C)Cc2sc(Cl)cc21
• InChI: InChI=1S/C18H17ClN2S2.C4H6/c1-11-18(22-10-20-11)13-6-4-3-5-12(13)15-8-21(2)9-16-14(15)7-17(19)23-16;1-3-4-2/h3-7,10,15H,8-9H2,1-2H3;3-4H,1-2H2
• InChIKey: ZVGYVFZTYKIDRY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 16.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.03
LogP ≤ 5	6.77
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-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine?

The IUPAC name of buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine (CID 156810204) is buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine.

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

The canonical SMILES for buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine is C=CC=C.Cc1ncsc1-c1ccccc1C1CN(C)Cc2sc(Cl)cc21.

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

The InChIKey is ZVGYVFZTYKIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S2.C4H6/c1-11-18(22-10-20-11)13-6-4-3-5-12(13)15-8-21(2)9-16-14(15)7-17(19)23-16;1-3-4-2/h3-7,10,15H,8-9H2,1-2H3;3-4H,1-2H2.

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

buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine has a molecular weight of 415.03 g/mol, XLogP of 6.77, 3 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-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine is sourced from PubChem (CID 156810204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).