5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C17H16F3NO2S — CID 58956464

IUPAC5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)23-10-5-6-13-12(9-10)16-11(3-1-7-22-16)15(21-13)14-4-2-8-24-14/h2,4-6,8-9,11,15-16,21H,1,3,7H2
InChIKeyVATBPUBOVSWTID-UHFFFAOYSA-N
MW355.38 g/mol
LogP5.28
Rot. Bonds2

About 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956464) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956464
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)23-10-5-6-13-12(9-10)16-11(3-1-7-22-16)15(21-13)14-4-2-8-24-14/h2,4-6,8-9,11,15-16,21H,1,3,7H2
InChIKeyVATBPUBOVSWTID-UHFFFAOYSA-N
XLogP5.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956464) is 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2.
What is the InChIKey of 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is VATBPUBOVSWTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)23-10-5-6-13-12(9-10)16-11(3-1-7-22-16)15(21-13)14-4-2-8-24-14/h2,4-6,8-9,11,15-16,21H,1,3,7H2.
What are the key properties of 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 355.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).