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

C31H38N2O6S — CID 67919788

IUPAC2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCC(C)N(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C31H38N2O6S/c1-21(32(2)16-18-38-23-12-14-27(36-5)28(20-23)37-6)15-17-39-26-13-11-22(35-4)19-24(26)30-31(34)33(3)25-9-7-8-10-29(25)40-30/h7-14,19-21,30H,15-18H2,1-6H3
InChIKeyOLZNRTUVHKZYSJ-UHFFFAOYSA-N
MW566.72 g/mol
LogP5.69
Rot. Bonds13

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

2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 67919788) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID67919788
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCC(C)N(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C31H38N2O6S/c1-21(32(2)16-18-38-23-12-14-27(36-5)28(20-23)37-6)15-17-39-26-13-11-22(35-4)19-24(26)30-31(34)33(3)25-9-7-8-10-29(25)40-30/h7-14,19-21,30H,15-18H2,1-6H3
InChIKeyOLZNRTUVHKZYSJ-UHFFFAOYSA-N
XLogP5.69
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 67919788) is 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCC(C)N(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is OLZNRTUVHKZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-21(32(2)16-18-38-23-12-14-27(36-5)28(20-23)37-6)15-17-39-26-13-11-22(35-4)19-24(26)30-31(34)33(3)25-9-7-8-10-29(25)40-30/h7-14,19-21,30H,15-18H2,1-6H3.
What are the key properties of 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 566.72 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 67919788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).