[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone

C14H23NO3S — CID 97485583

IUPAC[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone
SMILESCO[C@H]1CCN(C(=O)C2CCSCC2)[C@H]2CCO[C@H]12
InChIInChI=1S/C14H23NO3S/c1-17-12-2-6-15(11-3-7-18-13(11)12)14(16)10-4-8-19-9-5-10/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPFCJCAZULCGOQI-AVGNSLFASA-N
MW285.41 g/mol
LogP1.53
Rot. Bonds2

About [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone

[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone (PubChem CID 97485583) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone
PubChem CID97485583
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone
SMILESCO[C@H]1CCN(C(=O)C2CCSCC2)[C@H]2CCO[C@H]12
InChIInChI=1S/C14H23NO3S/c1-17-12-2-6-15(11-3-7-18-13(11)12)14(16)10-4-8-19-9-5-10/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPFCJCAZULCGOQI-AVGNSLFASA-N
XLogP1.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone?
The IUPAC name of [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone (CID 97485583) is [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone is CO[C@H]1CCN(C(=O)C2CCSCC2)[C@H]2CCO[C@H]12.
What is the InChIKey of [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone?
The InChIKey is PFCJCAZULCGOQI-AVGNSLFASA-N. The full InChI is InChI=1S/C14H23NO3S/c1-17-12-2-6-15(11-3-7-18-13(11)12)14(16)10-4-8-19-9-5-10/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone?
[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone has a molecular weight of 285.41 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 97485583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).