S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate

C29H32F3NO4S — CID 162356863

About S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate

S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate (PubChem CID 162356863) has the molecular formula C29H32F3NO4S and a molecular weight of 547.64 g/mol. Its IUPAC name is S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate
• PubChem CID: 162356863
• Molecular Formula: C29H32F3NO4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate
• SMILES: C=CC(=O)SCCCCCCCCCCOc1ccc(-c2cc3cc(CC(F)(F)F)cnc3oc2=O)cc1
• InChI: InChI=1S/C29H32F3NO4S/c1-2-26(34)38-16-10-8-6-4-3-5-7-9-15-36-24-13-11-22(12-14-24)25-18-23-17-21(19-29(30,31)32)20-33-27(23)37-28(25)35/h2,11-14,17-18,20H,1,3-10,15-16,19H2
• InChIKey: QICFODPKRQROOR-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate?

The IUPAC name of S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate (CID 162356863) is S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate.

What is the SMILES notation for S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate?

The canonical SMILES for S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate is C=CC(=O)SCCCCCCCCCCOc1ccc(-c2cc3cc(CC(F)(F)F)cnc3oc2=O)cc1.

What is the InChIKey of S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate?

The InChIKey is QICFODPKRQROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4S/c1-2-26(34)38-16-10-8-6-4-3-5-7-9-15-36-24-13-11-22(12-14-24)25-18-23-17-21(19-29(30,31)32)20-33-27(23)37-28(25)35/h2,11-14,17-18,20H,1,3-10,15-16,19H2.

What are the key properties of S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate?

S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate has a molecular weight of 547.64 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[10-[4-[2-oxo-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-3-yl]phenoxy]decyl] prop-2-enethioate is sourced from PubChem (CID 162356863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).