(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C18H21NOS — CID 6544295

IUPAC(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIInChI=1S/C18H21NOS/c1-11(2)12-5-6-15-14(10-12)18-13(7-8-20-18)17(19-15)16-4-3-9-21-16/h3-6,9-11,13,17-19H,7-8H2,1-2H3/t13-,17-,18-/m0/s1
InChIKeyDIBJGOCHXJJHIV-KKXDTOCCSA-N
MW299.44 g/mol
LogP5.12
Rot. Bonds2

About (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 6544295) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID6544295
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIInChI=1S/C18H21NOS/c1-11(2)12-5-6-15-14(10-12)18-13(7-8-20-18)17(19-15)16-4-3-9-21-16/h3-6,9-11,13,17-19H,7-8H2,1-2H3/t13-,17-,18-/m0/s1
InChIKeyDIBJGOCHXJJHIV-KKXDTOCCSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 6544295) is (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2.
What is the InChIKey of (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is DIBJGOCHXJJHIV-KKXDTOCCSA-N. The full InChI is InChI=1S/C18H21NOS/c1-11(2)12-5-6-15-14(10-12)18-13(7-8-20-18)17(19-15)16-4-3-9-21-16/h3-6,9-11,13,17-19H,7-8H2,1-2H3/t13-,17-,18-/m0/s1.
What are the key properties of (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 299.44 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-8-propan-2-yl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 6544295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).