2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one

C31H36N2O6S2 — CID 54329407

About 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one

2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one (PubChem CID 54329407) has the molecular formula C31H36N2O6S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
• PubChem CID: 54329407
• Molecular Formula: C31H36N2O6S2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.20
• IUPAC Name: 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
• SMILES: COc1ccc(OCCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1
• InChI: InChI=1S/C31H36N2O6S2/c1-32(16-18-36-23-12-14-27-28(20-23)39-21-38-27)15-7-8-17-37-26-13-11-22(35-3)19-24(26)31(40-4)30(34)33(2)25-9-5-6-10-29(25)41-31/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3
• InChIKey: SXGXYPSPNCVOGJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 69.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The IUPAC name of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one (CID 54329407) is 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one.

What is the SMILES notation for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The canonical SMILES for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one is COc1ccc(OCCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1.

What is the InChIKey of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The InChIKey is SXGXYPSPNCVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S2/c1-32(16-18-36-23-12-14-27-28(20-23)39-21-38-27)15-7-8-17-37-26-13-11-22(35-3)19-24(26)31(40-4)30(34)33(2)25-9-5-6-10-29(25)41-31/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3.

What are the key properties of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one has a molecular weight of 596.77 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 54329407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).