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

C15H16N4S3 — CID 9321339

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

2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 9321339) has the molecular formula C15H16N4S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
• PubChem CID: 9321339
• Molecular Formula: C15H16N4S3
• Molecular Weight: 348.52 g/mol
• Exact Mass: 348.05
• IUPAC Name: 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
• SMILES: C[C@H]1c2ccsc2CCN1Cn1[nH]c(-c2cccs2)nc1=S
• InChI: InChI=1S/C15H16N4S3/c1-10-11-5-8-22-12(11)4-6-18(10)9-19-15(20)16-14(17-19)13-3-2-7-21-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,16,17,20)/t10-/m0/s1
• InChIKey: ZMZOLHFLWMADNJ-JTQLQIEISA-N
• XLogP: 4.31
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 9321339) is 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is C[C@H]1c2ccsc2CCN1Cn1[nH]c(-c2cccs2)nc1=S.

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

The InChIKey is ZMZOLHFLWMADNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4S3/c1-10-11-5-8-22-12(11)4-6-18(10)9-19-15(20)16-14(17-19)13-3-2-7-21-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,16,17,20)/t10-/m0/s1.

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

2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 348.52 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9321339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).