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

C21H24N4OS2 — CID 9322950

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

2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9322950) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 9322950
• Molecular Formula: C21H24N4OS2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
• SMILES: COc1ccc(-c2nn(CN3CCc4sccc4[C@H]3C3CC3)c(=S)n2C)cc1
• InChI: InChI=1S/C21H24N4OS2/c1-23-20(15-5-7-16(26-2)8-6-15)22-25(21(23)27)13-24-11-9-18-17(10-12-28-18)19(24)14-3-4-14/h5-8,10,12,14,19H,3-4,9,11,13H2,1-2H3/t19-/m1/s1
• InChIKey: FVOPADUMDCHJET-LJQANCHMSA-N
• XLogP: 4.66
• TPSA: 35.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
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 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 9322950) is 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN3CCc4sccc4[C@H]3C3CC3)c(=S)n2C)cc1.

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

The InChIKey is FVOPADUMDCHJET-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-23-20(15-5-7-16(26-2)8-6-15)22-25(21(23)27)13-24-11-9-18-17(10-12-28-18)19(24)14-3-4-14/h5-8,10,12,14,19H,3-4,9,11,13H2,1-2H3/t19-/m1/s1.

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

2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 412.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9322950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).