5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

C18H11ClF3N3O2S2 — CID 167570659

About 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (PubChem CID 167570659) has the molecular formula C18H11ClF3N3O2S2 and a molecular weight of 457.89 g/mol. Its IUPAC name is 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• PubChem CID: 167570659
• Molecular Formula: C18H11ClF3N3O2S2
• Molecular Weight: 457.89 g/mol
• Exact Mass: 456.99
• IUPAC Name: 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• SMILES: Cc1nsc(C#Cc2cc(C(=O)Cc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)n1
• InChI: InChI=1S/C18H11ClF3N3O2S2/c1-9-23-16(29-24-9)3-2-11-6-14(28-17(11)19)13(26)5-10-4-12(20)18(27)25(7-10)8-15(21)22/h4,6-7,15H,5,8H2,1H3
• InChIKey: FWDJLNUIAJZLBY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 64.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.89
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The IUPAC name of 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (CID 167570659) is 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

What is the SMILES notation for 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The canonical SMILES for 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is Cc1nsc(C#Cc2cc(C(=O)Cc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)n1.

What is the InChIKey of 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The InChIKey is FWDJLNUIAJZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2S2/c1-9-23-16(29-24-9)3-2-11-6-14(28-17(11)19)13(26)5-10-4-12(20)18(27)25(7-10)8-15(21)22/h4,6-7,15H,5,8H2,1H3.

What are the key properties of 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one has a molecular weight of 457.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-4-[2-(3-methyl-1,2,4-thiadiazol-5-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is sourced from PubChem (CID 167570659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).