[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

C21H20ClN3OS2 — CID 171477246

About [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (PubChem CID 171477246) has the molecular formula C21H20ClN3OS2 and a molecular weight of 430.00 g/mol. Its IUPAC name is [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.

Molecular Properties

• Compound Name: [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
• PubChem CID: 171477246
• Molecular Formula: C21H20ClN3OS2
• Molecular Weight: 430.00 g/mol
• Exact Mass: 429.07
• IUPAC Name: [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
• SMILES: N#CC(=C1CCN(C(=O)N2CCc3sccc3C2)CC1)c1ccc(SCl)cc1
• InChI: InChI=1S/C21H20ClN3OS2/c22-28-18-3-1-15(2-4-18)19(13-23)16-5-9-24(10-6-16)21(26)25-11-7-20-17(14-25)8-12-27-20/h1-4,8,12H,5-7,9-11,14H2
• InChIKey: YKDWWFZQNQJHDQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?

The IUPAC name of [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (CID 171477246) is [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.

What is the SMILES notation for [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?

The canonical SMILES for [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is N#CC(=C1CCN(C(=O)N2CCc3sccc3C2)CC1)c1ccc(SCl)cc1.

What is the InChIKey of [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?

The InChIKey is YKDWWFZQNQJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS2/c22-28-18-3-1-15(2-4-18)19(13-23)16-5-9-24(10-6-16)21(26)25-11-7-20-17(14-25)8-12-27-20/h1-4,8,12H,5-7,9-11,14H2.

What are the key properties of [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?

[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite has a molecular weight of 430.00 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is sourced from PubChem (CID 171477246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).