1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C20H22N4O2S2 — CID 42470354

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 42470354) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
• PubChem CID: 42470354
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCc3sccc3C2)cc1
• InChI: InChI=1S/C20H22N4O2S2/c1-2-26-16-5-3-14(4-6-16)19-21-22-20(27)24(19)11-8-18(25)23-10-7-17-15(13-23)9-12-28-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,22,27)
• InChIKey: CNJFDWIDRIXCFO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	4.04
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 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?

The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 42470354) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?

The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCc3sccc3C2)cc1.

What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?

The InChIKey is CNJFDWIDRIXCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-2-26-16-5-3-14(4-6-16)19-21-22-20(27)24(19)11-8-18(25)23-10-7-17-15(13-23)9-12-28-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,22,27).

What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 414.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 42470354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).