[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate

C18H17F6N3O5S — CID 153470723

About [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate

[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate (PubChem CID 153470723) has the molecular formula C18H17F6N3O5S and a molecular weight of 501.41 g/mol. Its IUPAC name is [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
• PubChem CID: 153470723
• Molecular Formula: C18H17F6N3O5S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.08
• IUPAC Name: [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
• SMILES: CNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(OC(=O)NCCOC(F)(F)F)C3)nc12
• InChI: InChI=1S/C18H17F6N3O5S/c1-25-15(28)10-7-33-14-11(17(19,20)21)6-12(27-13(10)14)31-8-4-9(5-8)32-16(29)26-2-3-30-18(22,23)24/h6-9H,2-5H2,1H3,(H,25,28)(H,26,29)
• InChIKey: VSVMRSHNTZZSJP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The IUPAC name of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate (CID 153470723) is [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate.

What is the SMILES notation for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The canonical SMILES for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(OC(=O)NCCOC(F)(F)F)C3)nc12.

What is the InChIKey of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The InChIKey is VSVMRSHNTZZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O5S/c1-25-15(28)10-7-33-14-11(17(19,20)21)6-12(27-13(10)14)31-8-4-9(5-8)32-16(29)26-2-3-30-18(22,23)24/h6-9H,2-5H2,1H3,(H,25,28)(H,26,29).

What are the key properties of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate?

[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate has a molecular weight of 501.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate is sourced from PubChem (CID 153470723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).