3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide

C19H17N5OS2 — CID 4896661

About 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide

3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide (PubChem CID 4896661) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide
• PubChem CID: 4896661
• Molecular Formula: C19H17N5OS2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.09
• IUPAC Name: 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide
• SMILES: CC(=CC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1)c1ccc(C)s1
• InChI: InChI=1S/C19H17N5OS2/c1-11(16-8-7-12(2)26-16)9-17(25)20-15-6-4-5-14(10-15)18-23-24-13(3)21-22-19(24)27-18/h4-10H,1-3H3,(H,20,25)
• InChIKey: RTPQYOHZHNGYQK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide?

The IUPAC name of 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide (CID 4896661) is 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide.

What is the SMILES notation for 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide?

The canonical SMILES for 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide is CC(=CC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1)c1ccc(C)s1.

What is the InChIKey of 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide?

The InChIKey is RTPQYOHZHNGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11(16-8-7-12(2)26-16)9-17(25)20-15-6-4-5-14(10-15)18-23-24-13(3)21-22-19(24)27-18/h4-10H,1-3H3,(H,20,25).

What are the key properties of 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide?

3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide has a molecular weight of 395.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide is sourced from PubChem (CID 4896661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).