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

C31H36N2O6S — CID 101013502

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

(2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one (PubChem CID 101013502) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
• PubChem CID: 101013502
• Molecular Formula: C31H36N2O6S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.23
• IUPAC Name: (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
• SMILES: COc1ccc(OCCCCN(C)CCOc2ccc3c(c2)OCO3)c([C@@]2(C)Sc3ccccc3N(C)C2=O)c1
• InChI: InChI=1S/C31H36N2O6S/c1-31(30(34)33(3)25-9-5-6-10-29(25)40-31)24-19-22(35-4)11-13-26(24)37-17-8-7-15-32(2)16-18-36-23-12-14-27-28(20-23)39-21-38-27/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3/t31-/m1/s1
• InChIKey: PMBMDBVSZIXFNW-WJOKGBTCSA-N
• XLogP: 5.58
• TPSA: 69.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one (CID 101013502) is (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one.

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

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

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

The InChIKey is PMBMDBVSZIXFNW-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-31(30(34)33(3)25-9-5-6-10-29(25)40-31)24-19-22(35-4)11-13-26(24)37-17-8-7-15-32(2)16-18-36-23-12-14-27-28(20-23)39-21-38-27/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3/t31-/m1/s1.

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

(2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 564.70 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 101013502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).