5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione

C18H16N4S4 — CID 51568408

About 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione

5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 51568408) has the molecular formula C18H16N4S4 and a molecular weight of 416.62 g/mol. Its IUPAC name is 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
• PubChem CID: 51568408
• Molecular Formula: C18H16N4S4
• Molecular Weight: 416.62 g/mol
• Exact Mass: 416.03
• IUPAC Name: 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
• SMILES: S=c1nc(-c2cccs2)[nH]n1CN1CCc2sccc2[C@@H]1c1cccs1
• InChI: InChI=1S/C18H16N4S4/c23-18-19-17(15-4-2-9-25-15)20-22(18)11-21-7-5-13-12(6-10-26-13)16(21)14-3-1-8-24-14/h1-4,6,8-10,16H,5,7,11H2,(H,19,20,23)/t16-/m1/s1
• InChIKey: ZALJICXKNFTRQH-MRXNPFEDSA-N
• XLogP: 5.40
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione?

The IUPAC name of 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 51568408) is 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione?

The canonical SMILES for 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione is S=c1nc(-c2cccs2)[nH]n1CN1CCc2sccc2[C@@H]1c1cccs1.

What is the InChIKey of 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione?

The InChIKey is ZALJICXKNFTRQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N4S4/c23-18-19-17(15-4-2-9-25-15)20-22(18)11-21-7-5-13-12(6-10-26-13)16(21)14-3-1-8-24-14/h1-4,6,8-10,16H,5,7,11H2,(H,19,20,23)/t16-/m1/s1.

What are the key properties of 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione?

5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 416.62 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 51568408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).