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

C27H28N2O9S2 — CID 67121880

IUPAC5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C27H28N2O9S2/c1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19/h2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30)/t19?,24-/m1/s1
InChIKeyXNXURXPUTSHAJA-JKSFWZLDSA-N
MW588.66 g/mol
LogP3.13
Rot. Bonds10

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

5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 67121880) has the molecular formula C27H28N2O9S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID67121880
Molecular FormulaC27H28N2O9S2
Molecular Weight588.66 g/mol
Exact Mass588.12
IUPAC Name5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C27H28N2O9S2/c1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19/h2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30)/t19?,24-/m1/s1
InChIKeyXNXURXPUTSHAJA-JKSFWZLDSA-N
XLogP3.13
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-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-methylsulfonylpropoxy)-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 67121880) is 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-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-methylsulfonylpropoxy)-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.
What is the InChIKey of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is XNXURXPUTSHAJA-JKSFWZLDSA-N. The full InChI is InChI=1S/C27H28N2O9S2/c1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19/h2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30)/t19?,24-/m1/s1.
What are the key properties of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 588.66 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 67121880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).