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

C16H17NOS — CID 110282049

IUPAC(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1csc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)c1
InChIInChI=1S/C16H17NOS/c1-2-7-13-11(5-1)16-12(6-3-9-18-16)15(17-13)14-8-4-10-19-14/h1-2,4-5,7-8,10,12,15-17H,3,6,9H2/t12-,15-,16+/m0/s1
InChIKeyIUDUKCLDLLHKKL-VBNZEHGJSA-N
MW271.38 g/mol
LogP4.38
Rot. Bonds1

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

(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 110282049) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID110282049
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1csc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)c1
InChIInChI=1S/C16H17NOS/c1-2-7-13-11(5-1)16-12(6-3-9-18-16)15(17-13)14-8-4-10-19-14/h1-2,4-5,7-8,10,12,15-17H,3,6,9H2/t12-,15-,16+/m0/s1
InChIKeyIUDUKCLDLLHKKL-VBNZEHGJSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956356
(4aS,5R,10bS)-5-naphthalen-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 23729559
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 135070930
(3aS,4S,9bS)-8-ethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 6544293
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
(3aR,4R,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11870146
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 102394845
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
CID 7305158
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11245263
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769
4-(4-chlorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 66849079

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 110282049) is (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is c1csc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)c1.
What is the InChIKey of (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is IUDUKCLDLLHKKL-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H17NOS/c1-2-7-13-11(5-1)16-12(6-3-9-18-16)15(17-13)14-8-4-10-19-14/h1-2,4-5,7-8,10,12,15-17H,3,6,9H2/t12-,15-,16+/m0/s1.
What are the key properties of (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 271.38 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 110282049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).