[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone

C19H23NO3S — CID 131643536

IUPAC[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
SMILESCOCC12CCCOC1CCN(C(=O)c1cc3ccccc3s1)C2
InChIInChI=1S/C19H23NO3S/c1-22-13-19-8-4-10-23-17(19)7-9-20(12-19)18(21)16-11-14-5-2-3-6-15(14)24-16/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3
InChIKeyFNHJOBMWEJYWFO-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.56
Rot. Bonds3

About [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone

[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 131643536) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID131643536
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
SMILESCOCC12CCCOC1CCN(C(=O)c1cc3ccccc3s1)C2
InChIInChI=1S/C19H23NO3S/c1-22-13-19-8-4-10-23-17(19)7-9-20(12-19)18(21)16-11-14-5-2-3-6-15(14)24-16/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3
InChIKeyFNHJOBMWEJYWFO-UHFFFAOYSA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-quinolin-3-ylmethanone
CID 97363098
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 131648914
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97363072
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363194
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 131660294
[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363120

Frequently Asked Questions

What is the IUPAC name of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone (CID 131643536) is [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone is COCC12CCCOC1CCN(C(=O)c1cc3ccccc3s1)C2.
What is the InChIKey of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is FNHJOBMWEJYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-22-13-19-8-4-10-23-17(19)7-9-20(12-19)18(21)16-11-14-5-2-3-6-15(14)24-16/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3.
What are the key properties of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 345.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 131643536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).