5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

C28H30N2O8S — CID 67121898

IUPAC5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C28H30N2O8S/c1-28(2,32)12-13-35-26-11-10-21(15-29-26)38-23-5-3-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(31)30-39(33,34)17-19/h3-11,15,19,24,32H,12-14,16-17H2,1-2H3,(H,30,31)/t19?,24-/m1/s1
InChIKeyBMOBYBATFRZXHP-JKSFWZLDSA-N
MW554.62 g/mol
LogP3.86
Rot. Bonds9

About 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 67121898) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID67121898
Molecular FormulaC28H30N2O8S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Name5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C28H30N2O8S/c1-28(2,32)12-13-35-26-11-10-21(15-29-26)38-23-5-3-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(31)30-39(33,34)17-19/h3-11,15,19,24,32H,12-14,16-17H2,1-2H3,(H,30,31)/t19?,24-/m1/s1
InChIKeyBMOBYBATFRZXHP-JKSFWZLDSA-N
XLogP3.86
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 67121898) is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.
What is the InChIKey of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is BMOBYBATFRZXHP-JKSFWZLDSA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-28(2,32)12-13-35-26-11-10-21(15-29-26)38-23-5-3-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(31)30-39(33,34)17-19/h3-11,15,19,24,32H,12-14,16-17H2,1-2H3,(H,30,31)/t19?,24-/m1/s1.
What are the key properties of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 554.62 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 67121898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).