N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H24N6OS3 — CID 19722930

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722930) has the molecular formula C20H24N6OS3 and a molecular weight of 460.65 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722930
• Molecular Formula: C20H24N6OS3
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.12
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C20H24N6OS3/c1-4-8-26-18(14-10-28-15-9-12(3)6-7-13(14)15)23-25-20(26)29-11-16(27)21-19-24-22-17(5-2)30-19/h4,10,12H,1,5-9,11H2,2-3H3,(H,21,24,27)
• InChIKey: DDXMXVHLTKSSLV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722930) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DDXMXVHLTKSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS3/c1-4-8-26-18(14-10-28-15-9-12(3)6-7-13(14)15)23-25-20(26)29-11-16(27)21-19-24-22-17(5-2)30-19/h4,10,12H,1,5-9,11H2,2-3H3,(H,21,24,27).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).