4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one

C15H7F3N4OS — CID 89155667

IUPAC4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one
SMILES[N-]=[N+]=Nc1c(-c2ccccc2C(F)(F)F)c(=O)sc2cccnc12
InChIInChI=1S/C15H7F3N4OS/c16-15(17,18)9-5-2-1-4-8(9)11-13(21-22-19)12-10(24-14(11)23)6-3-7-20-12/h1-7H
InChIKeyITPWMTBBRXHOLA-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.28
Rot. Bonds2

About 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one

4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one (PubChem CID 89155667) has the molecular formula C15H7F3N4OS and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one
PubChem CID89155667
Molecular FormulaC15H7F3N4OS
Molecular Weight348.31 g/mol
Exact Mass348.03
IUPAC Name4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one
SMILES[N-]=[N+]=Nc1c(-c2ccccc2C(F)(F)F)c(=O)sc2cccnc12
InChIInChI=1S/C15H7F3N4OS/c16-15(17,18)9-5-2-1-4-8(9)11-13(21-22-19)12-10(24-14(11)23)6-3-7-20-12/h1-7H
InChIKeyITPWMTBBRXHOLA-UHFFFAOYSA-N
XLogP5.28
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one?
The IUPAC name of 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one (CID 89155667) is 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one.
What is the SMILES notation for 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one?
The canonical SMILES for 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one is [N-]=[N+]=Nc1c(-c2ccccc2C(F)(F)F)c(=O)sc2cccnc12.
What is the InChIKey of 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one?
The InChIKey is ITPWMTBBRXHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N4OS/c16-15(17,18)9-5-2-1-4-8(9)11-13(21-22-19)12-10(24-14(11)23)6-3-7-20-12/h1-7H.
What are the key properties of 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one?
4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one has a molecular weight of 348.31 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-[2-(trifluoromethyl)phenyl]thiopyrano[3,2-b]pyridin-2-one is sourced from PubChem (CID 89155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).