2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone

C19H19NO7S — CID 129273280

IUPAC2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(O)cncc2O)c2c1OC1(CCS(=O)CC1)O2
InChIInChI=1S/C19H19NO7S/c1-25-16-3-2-11(13(21)8-12-14(22)9-20-10-15(12)23)17-18(16)27-19(26-17)4-6-28(24)7-5-19/h2-3,9-10,22-23H,4-8H2,1H3
InChIKeyLWVHZIQMLYLWBN-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.94
Rot. Bonds4

About 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone

2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone (PubChem CID 129273280) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone
PubChem CID129273280
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2c(O)cncc2O)c2c1OC1(CCS(=O)CC1)O2
InChIInChI=1S/C19H19NO7S/c1-25-16-3-2-11(13(21)8-12-14(22)9-20-10-15(12)23)17-18(16)27-19(26-17)4-6-28(24)7-5-19/h2-3,9-10,22-23H,4-8H2,1H3
InChIKeyLWVHZIQMLYLWBN-UHFFFAOYSA-N
XLogP1.94
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone
CID 143213221
2-(3-chloro-5-methyl-4-pyridinyl)-1-(6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-yl)ethanone
CID 163432757
3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
CID 158154664
(E,3E)-4-hydroxy-3-(1-hydroxy-2-iminoethylidene)-1-(7-methoxy-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)hex-4-en-1-one
CID 129273279
2-(3,5-dichloro-4-pyridinyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 24829338
2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone
CID 24959221
4-[(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)methyl]phenol
CID 70143948
7-methoxy-2,2-dimethyl-N-pyridin-4-yl-1,3-benzodioxole-4-carboxamide
CID 22734102
2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxydibenzofuran-1-yl)ethanone
CID 67149115
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-one
CID 155429603
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
CID 149447168
2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-methylbutoxy)phenyl]ethanone
CID 24960690

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone?
The IUPAC name of 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone (CID 129273280) is 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone is COc1ccc(C(=O)Cc2c(O)cncc2O)c2c1OC1(CCS(=O)CC1)O2.
What is the InChIKey of 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone?
The InChIKey is LWVHZIQMLYLWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-25-16-3-2-11(13(21)8-12-14(22)9-20-10-15(12)23)17-18(16)27-19(26-17)4-6-28(24)7-5-19/h2-3,9-10,22-23H,4-8H2,1H3.
What are the key properties of 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone?
2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone has a molecular weight of 405.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-pyridinyl)-1-(7-methoxy-1'-oxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl)ethanone is sourced from PubChem (CID 129273280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).