ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate

C32H38N4O9S — CID 166172745

About ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate

ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate (PubChem CID 166172745) has the molecular formula C32H38N4O9S and a molecular weight of 654.74 g/mol. Its IUPAC name is ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate
• PubChem CID: 166172745
• Molecular Formula: C32H38N4O9S
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.24
• IUPAC Name: ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate
• SMILES: CCOC(=O)CC(c1cc(CN2Cc3cc(O)ccc3OS2(=O)=O)c(OC)c(OC)c1)c1ccc2c(nnn2CCCCO)c1C
• InChI: InChI=1S/C32H38N4O9S/c1-5-44-30(39)17-26(25-9-10-27-31(20(25)2)33-34-36(27)12-6-7-13-37)21-14-23(32(43-4)29(16-21)42-3)19-35-18-22-15-24(38)8-11-28(22)45-46(35,40)41/h8-11,14-16,26,37-38H,5-7,12-13,17-19H2,1-4H3
• InChIKey: PGYXVGPNYFUACD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 162.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate (CID 166172745) is ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate is CCOC(=O)CC(c1cc(CN2Cc3cc(O)ccc3OS2(=O)=O)c(OC)c(OC)c1)c1ccc2c(nnn2CCCCO)c1C.

What is the InChIKey of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate?

The InChIKey is PGYXVGPNYFUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O9S/c1-5-44-30(39)17-26(25-9-10-27-31(20(25)2)33-34-36(27)12-6-7-13-37)21-14-23(32(43-4)29(16-21)42-3)19-35-18-22-15-24(38)8-11-28(22)45-46(35,40)41/h8-11,14-16,26,37-38H,5-7,12-13,17-19H2,1-4H3.

What are the key properties of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate?

ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate has a molecular weight of 654.74 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4,5-dimethoxyphenyl]propanoate is sourced from PubChem (CID 166172745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).