9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C20H21F2NO2S — CID 162581041

IUPAC9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC/C=C/C(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2
InChIInChI=1S/C20H21F2NO2S/c1-2-9-20(21,22)25-13-7-8-16-15(12-13)19-14(5-3-10-24-19)18(23-16)17-6-4-11-26-17/h2,4,6-9,11-12,14,18-19,23H,3,5,10H2,1H3/b9-2+
InChIKeyCLJFULVXOPKECW-XNWCZRBMSA-N
MW377.46 g/mol
LogP5.93
Rot. Bonds4

About 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 162581041) has the molecular formula C20H21F2NO2S and a molecular weight of 377.46 g/mol. Its IUPAC name is 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID162581041
Molecular FormulaC20H21F2NO2S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC/C=C/C(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2
InChIInChI=1S/C20H21F2NO2S/c1-2-9-20(21,22)25-13-7-8-16-15(12-13)19-14(5-3-10-24-19)18(23-16)17-6-4-11-26-17/h2,4,6-9,11-12,14,18-19,23H,3,5,10H2,1H3/b9-2+
InChIKeyCLJFULVXOPKECW-XNWCZRBMSA-N
XLogP5.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 162581041) is 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is C/C=C/C(F)(F)Oc1ccc2c(c1)C1OCCCC1C(c1cccs1)N2.
What is the InChIKey of 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CLJFULVXOPKECW-XNWCZRBMSA-N. The full InChI is InChI=1S/C20H21F2NO2S/c1-2-9-20(21,22)25-13-7-8-16-15(12-13)19-14(5-3-10-24-19)18(23-16)17-6-4-11-26-17/h2,4,6-9,11-12,14,18-19,23H,3,5,10H2,1H3/b9-2+.
What are the key properties of 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 377.46 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-1,1-difluorobut-2-enoxy]-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 162581041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).