1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone

C18H25NO3S — CID 131647788

IUPAC1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESC=CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2
InChIInChI=1S/C18H25NO3S/c1-2-8-21-14-18-6-3-9-22-16(18)4-7-19(13-18)17(20)11-15-5-10-23-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2
InChIKeyLJXOATZBAJVWAE-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.89
Rot. Bonds6

About 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone

1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone (PubChem CID 131647788) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
PubChem CID131647788
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESC=CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2
InChIInChI=1S/C18H25NO3S/c1-2-8-21-14-18-6-3-9-22-16(18)4-7-19(13-18)17(20)11-15-5-10-23-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2
InChIKeyLJXOATZBAJVWAE-UHFFFAOYSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone (CID 131647788) is 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone is C=CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2.
What is the InChIKey of 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The InChIKey is LJXOATZBAJVWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-2-8-21-14-18-6-3-9-22-16(18)4-7-19(13-18)17(20)11-15-5-10-23-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2.
What are the key properties of 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone has a molecular weight of 335.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 131647788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).