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

C24H22N2O7S — CID 67121897

IUPAC5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C24H22N2O7S/c1-30-23-10-9-18(12-25-23)33-20-4-2-3-19-21(13-31-24(19)20)32-17-7-5-15(6-8-17)16-11-22(27)26-34(28,29)14-16/h2-10,12,16,21H,11,13-14H2,1H3,(H,26,27)/t16?,21-/m1/s1
InChIKeyDIDCBUAGHTZWOT-CAWMZFRYSA-N
MW482.51 g/mol
LogP3.33
Rot. Bonds6

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

5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 67121897) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[(6-methoxy-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-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID67121897
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1
InChIInChI=1S/C24H22N2O7S/c1-30-23-10-9-18(12-25-23)33-20-4-2-3-19-21(13-31-24(19)20)32-17-7-5-15(6-8-17)16-11-22(27)26-34(28,29)14-16/h2-10,12,16,21H,11,13-14H2,1H3,(H,26,27)/t16?,21-/m1/s1
InChIKeyDIDCBUAGHTZWOT-CAWMZFRYSA-N
XLogP3.33
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[(3S)-7-[(6-methoxy-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-methoxy-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-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 67121897) is 5-[4-[[(3S)-7-[(6-methoxy-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-methoxy-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-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is COc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.
What is the InChIKey of 5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is DIDCBUAGHTZWOT-CAWMZFRYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-30-23-10-9-18(12-25-23)33-20-4-2-3-19-21(13-31-24(19)20)32-17-7-5-15(6-8-17)16-11-22(27)26-34(28,29)14-16/h2-10,12,16,21H,11,13-14H2,1H3,(H,26,27)/t16?,21-/m1/s1.
What are the key properties of 5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 482.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 67121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).