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

C26H25NO5S — CID 67121914

IUPAC5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cccc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C26H25NO5S/c1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19/h3-12,19,23H,13-15H2,1-2H3,(H,27,28)/t19?,23-/m1/s1
InChIKeyQJMWYKHCMZWQSN-LEQGEALCSA-N
MW463.56 g/mol
LogP4.42
Rot. Bonds4

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

5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 67121914) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID67121914
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cccc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C26H25NO5S/c1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19/h3-12,19,23H,13-15H2,1-2H3,(H,27,28)/t19?,23-/m1/s1
InChIKeyQJMWYKHCMZWQSN-LEQGEALCSA-N
XLogP4.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121896
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121856
5-[4-[[(3S)-7-[(6-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 67121889
5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 158224474
5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 67121919
5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 67121901
6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
CID 77389499
5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
CID 71815154
5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 67121953
5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
CID 71815086
5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
CID 52919103
5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
CID 67121876

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 67121914) is 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is Cc1cccc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.
What is the InChIKey of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is QJMWYKHCMZWQSN-LEQGEALCSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19/h3-12,19,23H,13-15H2,1-2H3,(H,27,28)/t19?,23-/m1/s1.
What are the key properties of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 463.56 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 67121914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).