[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C22H24N2O8S — CID 16617464

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCOc1ccc(CCN(C)C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H24N2O8S/c1-23(11-10-15-8-9-17(30-2)18(12-15)31-3)20(25)14-32-21(26)13-24-22(27)16-6-4-5-7-19(16)33(24,28)29/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyKTNBLUWAWMDRDE-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.09
Rot. Bonds9

About [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16617464) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16617464
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCOc1ccc(CCN(C)C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H24N2O8S/c1-23(11-10-15-8-9-17(30-2)18(12-15)31-3)20(25)14-32-21(26)13-24-22(27)16-6-4-5-7-19(16)33(24,28)29/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyKTNBLUWAWMDRDE-UHFFFAOYSA-N
XLogP1.09
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30109495
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 26193962
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7634933
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 99655697
methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
CID 16617460
2-(2-acetamidophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7873862
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42892587
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16617464) is [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is COc1ccc(CCN(C)C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is KTNBLUWAWMDRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-23(11-10-15-8-9-17(30-2)18(12-15)31-3)20(25)14-32-21(26)13-24-22(27)16-6-4-5-7-19(16)33(24,28)29/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 476.51 g/mol, XLogP of 1.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16617464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).