2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde

C15H13NO3S — CID 126484381

IUPAC2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde
SMILESCOc1ccc(C2CSc3cc(C=O)ccc3O2)cn1
InChIInChI=1S/C15H13NO3S/c1-18-15-5-3-11(7-16-15)13-9-20-14-6-10(8-17)2-4-12(14)19-13/h2-8,13H,9H2,1H3
InChIKeyABHNGQTYLOXOKT-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.13
Rot. Bonds3

About 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde

2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde (PubChem CID 126484381) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde
PubChem CID126484381
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde
SMILESCOc1ccc(C2CSc3cc(C=O)ccc3O2)cn1
InChIInChI=1S/C15H13NO3S/c1-18-15-5-3-11(7-16-15)13-9-20-14-6-10(8-17)2-4-12(14)19-13/h2-8,13H,9H2,1H3
InChIKeyABHNGQTYLOXOKT-UHFFFAOYSA-N
XLogP3.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde
CID 673663
4-(Pyridin-3-ylmethoxy)benzaldehyde
CID 819480
(4-Methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
CID 926608
1-(4-Methoxyphenyl)-2-(2-pyridylthio)ethan-1-one
CID 670843
1-{p-[(S)-2-hydroxy-3-(2-pyridylthio)propoxy]phenyl}-1-ethanone
CID 42108831
1-Pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 78321330
1-Pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363471
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90363860
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90363862
Ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 145021929
N-(phenoxathiin-2-carbonylmethyl)pyridinium iodide
CID 129788411
1-(3-Fluoro-4-methoxyphenyl)-2-pyridin-4-ylsulfanylethanone
CID 80054455

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde (CID 126484381) is 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde is COc1ccc(C2CSc3cc(C=O)ccc3O2)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde?
The InChIKey is ABHNGQTYLOXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-18-15-5-3-11(7-16-15)13-9-20-14-6-10(8-17)2-4-12(14)19-13/h2-8,13H,9H2,1H3.
What are the key properties of 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde?
2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde has a molecular weight of 287.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde is sourced from PubChem (CID 126484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).