7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine

C25H22ClN3OS2 — CID 142989811

About 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine

7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine (PubChem CID 142989811) has the molecular formula C25H22ClN3OS2 and a molecular weight of 480.06 g/mol. Its IUPAC name is 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine
• PubChem CID: 142989811
• Molecular Formula: C25H22ClN3OS2
• Molecular Weight: 480.06 g/mol
• Exact Mass: 479.09
• IUPAC Name: 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine
• SMILES: C=C/C=C(\SC)c1nc2ncc(-c3ccc(OCCCCl)cc3)cc2nc1-c1cccs1
• InChI: InChI=1S/C25H22ClN3OS2/c1-3-6-21(31-2)23-24(22-7-4-14-32-22)28-20-15-18(16-27-25(20)29-23)17-8-10-19(11-9-17)30-13-5-12-26/h3-4,6-11,14-16H,1,5,12-13H2,2H3/b21-6-
• InChIKey: WAYAXMPRDJHDCY-MPUCSWFWSA-N
• XLogP: 7.32
• TPSA: 47.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine?

The IUPAC name of 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine (CID 142989811) is 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine.

What is the SMILES notation for 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine?

The canonical SMILES for 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine is C=C/C=C(\SC)c1nc2ncc(-c3ccc(OCCCCl)cc3)cc2nc1-c1cccs1.

What is the InChIKey of 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine?

The InChIKey is WAYAXMPRDJHDCY-MPUCSWFWSA-N. The full InChI is InChI=1S/C25H22ClN3OS2/c1-3-6-21(31-2)23-24(22-7-4-14-32-22)28-20-15-18(16-27-25(20)29-23)17-8-10-19(11-9-17)30-13-5-12-26/h3-4,6-11,14-16H,1,5,12-13H2,2H3/b21-6-.

What are the key properties of 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine?

7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine has a molecular weight of 480.06 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine is sourced from PubChem (CID 142989811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).