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

C18H21NOS — CID 58956790

IUPAC(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccsc1)N2
InChIInChI=1S/C18H21NOS/c1-11(2)12-3-4-16-15(9-12)18-14(5-7-20-18)17(19-16)13-6-8-21-10-13/h3-4,6,8-11,14,17-19H,5,7H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyWKYZAHFHXIXVIB-WBAXXEDZSA-N
MW299.44 g/mol
LogP5.12
Rot. Bonds2

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

(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 58956790) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID58956790
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccsc1)N2
InChIInChI=1S/C18H21NOS/c1-11(2)12-3-4-16-15(9-12)18-14(5-7-20-18)17(19-16)13-6-8-21-10-13/h3-4,6,8-11,14,17-19H,5,7H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyWKYZAHFHXIXVIB-WBAXXEDZSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 58956790) is (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-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](c1ccsc1)N2.
What is the InChIKey of (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is WKYZAHFHXIXVIB-WBAXXEDZSA-N. The full InChI is InChI=1S/C18H21NOS/c1-11(2)12-3-4-16-15(9-12)18-14(5-7-20-18)17(19-16)13-6-8-21-10-13/h3-4,6,8-11,14,17-19H,5,7H2,1-2H3/t14-,17-,18-/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-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,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 58956790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).