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

C17H16F3NO2S — CID 58956580

IUPAC(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)23-11-3-4-14-13(8-11)16-12(2-1-6-22-16)15(21-14)10-5-7-24-9-10/h3-5,7-9,12,15-16,21H,1-2,6H2/t12-,15-,16-/m0/s1
InChIKeyKCSJMMBSFTYCCV-RCBQFDQVSA-N
MW355.38 g/mol
LogP5.28
Rot. Bonds2

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

(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956580) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956580
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)23-11-3-4-14-13(8-11)16-12(2-1-6-22-16)15(21-14)10-5-7-24-9-10/h3-5,7-9,12,15-16,21H,1-2,6H2/t12-,15-,16-/m0/s1
InChIKeyKCSJMMBSFTYCCV-RCBQFDQVSA-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'}

Analyze (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956580) is (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is KCSJMMBSFTYCCV-RCBQFDQVSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)23-11-3-4-14-13(8-11)16-12(2-1-6-22-16)15(21-14)10-5-7-24-9-10/h3-5,7-9,12,15-16,21H,1-2,6H2/t12-,15-,16-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-thiophen-3-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 (4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).