9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate

C28H34FNO4S — CID 168824258

IUPAC9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate
SMILESCc1ccc(F)cc1-c1cc2ccc(OCCCCCCCCCOC(=O)C(C)C)nc2sc1=O
InChIInChI=1S/C28H34FNO4S/c1-19(2)27(31)34-16-10-8-6-4-5-7-9-15-33-25-14-12-21-17-24(28(32)35-26(21)30-25)23-18-22(29)13-11-20(23)3/h11-14,17-19H,4-10,15-16H2,1-3H3
InChIKeyPTSFNCBGNFUHPE-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.08
Rot. Bonds13

About 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate

9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate (PubChem CID 168824258) has the molecular formula C28H34FNO4S and a molecular weight of 499.65 g/mol. Its IUPAC name is 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate.

Molecular Properties

Compound Name9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate
PubChem CID168824258
Molecular FormulaC28H34FNO4S
Molecular Weight499.65 g/mol
Exact Mass499.22
IUPAC Name9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate
SMILESCc1ccc(F)cc1-c1cc2ccc(OCCCCCCCCCOC(=O)C(C)C)nc2sc1=O
InChIInChI=1S/C28H34FNO4S/c1-19(2)27(31)34-16-10-8-6-4-5-7-9-15-33-25-14-12-21-17-24(28(32)35-26(21)30-25)23-18-22(29)13-11-20(23)3/h11-14,17-19H,4-10,15-16H2,1-3H3
InChIKeyPTSFNCBGNFUHPE-UHFFFAOYSA-N
XLogP7.08
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate?
The IUPAC name of 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate (CID 168824258) is 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate.
What is the SMILES notation for 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate?
The canonical SMILES for 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate is Cc1ccc(F)cc1-c1cc2ccc(OCCCCCCCCCOC(=O)C(C)C)nc2sc1=O.
What is the InChIKey of 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate?
The InChIKey is PTSFNCBGNFUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO4S/c1-19(2)27(31)34-16-10-8-6-4-5-7-9-15-33-25-14-12-21-17-24(28(32)35-26(21)30-25)23-18-22(29)13-11-20(23)3/h11-14,17-19H,4-10,15-16H2,1-3H3.
What are the key properties of 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate?
9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate has a molecular weight of 499.65 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(5-fluoro-2-methylphenyl)-2-oxothiopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylpropanoate is sourced from PubChem (CID 168824258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).