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

C18H21NOS — CID 58956356

IUPAC(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1cccs1)N2
InChIInChI=1S/C18H21NOS/c1-2-12-7-8-15-14(11-12)18-13(5-3-9-20-18)17(19-15)16-6-4-10-21-16/h4,6-8,10-11,13,17-19H,2-3,5,9H2,1H3/t13-,17+,18-/m1/s1
InChIKeyQFPVGGHYGWWELT-JEBQAFNWSA-N
MW299.44 g/mol
LogP4.95
Rot. Bonds2

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

(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956356) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956356
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1cccs1)N2
InChIInChI=1S/C18H21NOS/c1-2-12-7-8-15-14(11-12)18-13(5-3-9-20-18)17(19-15)16-6-4-10-21-16/h4,6-8,10-11,13,17-19H,2-3,5,9H2,1H3/t13-,17+,18-/m1/s1
InChIKeyQFPVGGHYGWWELT-JEBQAFNWSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-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 (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956356) is (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1cccs1)N2.
What is the InChIKey of (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is QFPVGGHYGWWELT-JEBQAFNWSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-12-7-8-15-14(11-12)18-13(5-3-9-20-18)17(19-15)16-6-4-10-21-16/h4,6-8,10-11,13,17-19H,2-3,5,9H2,1H3/t13-,17+,18-/m1/s1.
What are the key properties of (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 299.44 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).