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

C29H32N2O7S — CID 67121896

About 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

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 (PubChem CID 67121896) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67121896
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 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
• SMILES: Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
• InChI: InChI=1S/C29H32N2O7S/c1-18-22(11-12-27(30-18)36-14-13-29(2,3)33)23-5-4-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(32)31-39(34,35)17-20/h4-12,20,25,33H,13-17H2,1-3H3,(H,31,32)/t20?,25-/m1/s1
• InChIKey: UQSMEYTVCZDUGX-GBAXHLBXSA-N
• XLogP: 4.04
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.

What is the InChIKey of 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?

The InChIKey is UQSMEYTVCZDUGX-GBAXHLBXSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-18-22(11-12-27(30-18)36-14-13-29(2,3)33)23-5-4-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(32)31-39(34,35)17-20/h4-12,20,25,33H,13-17H2,1-3H3,(H,31,32)/t20?,25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 552.65 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67121896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).