(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C17H19NOS — CID 11838428

IUPAC(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21
InChIInChI=1S/C17H19NOS/c1-10-8-11(2)15-13(9-10)18-16(14-4-3-7-20-14)12-5-6-19-17(12)15/h3-4,7-9,12,16-18H,5-6H2,1-2H3/t12-,16-,17-/m0/s1
InChIKeyUPRFTXAQTMXIMC-ZLIFDBKOSA-N
MW285.41 g/mol
LogP4.61
Rot. Bonds1

About (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 11838428) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID11838428
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21
InChIInChI=1S/C17H19NOS/c1-10-8-11(2)15-13(9-10)18-16(14-4-3-7-20-14)12-5-6-19-17(12)15/h3-4,7-9,12,16-18H,5-6H2,1-2H3/t12-,16-,17-/m0/s1
InChIKeyUPRFTXAQTMXIMC-ZLIFDBKOSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 11838428) is (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is UPRFTXAQTMXIMC-ZLIFDBKOSA-N. The full InChI is InChI=1S/C17H19NOS/c1-10-8-11(2)15-13(9-10)18-16(14-4-3-7-20-14)12-5-6-19-17(12)15/h3-4,7-9,12,16-18H,5-6H2,1-2H3/t12-,16-,17-/m0/s1.
What are the key properties of (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 285.41 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-7,9-dimethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 11838428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).