2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone

C33H30N2O6S — CID 23793542

IUPAC2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone
SMILESCOc1ccc(CCNC2=C(C(=O)c3ccccc3)N(CC(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C33H30N2O6S/c1-40-28-18-17-23(21-29(28)41-2)19-20-34-31-26-15-9-10-16-30(26)42(38,39)35(22-27(36)24-11-5-3-6-12-24)32(31)33(37)25-13-7-4-8-14-25/h3-18,21,34H,19-20,22H2,1-2H3
InChIKeyLBZATZDLCHGENJ-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.97
Rot. Bonds11

About 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone

2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone (PubChem CID 23793542) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone
PubChem CID23793542
Molecular FormulaC33H30N2O6S
Molecular Weight582.68 g/mol
Exact Mass582.18
IUPAC Name2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone
SMILESCOc1ccc(CCNC2=C(C(=O)c3ccccc3)N(CC(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C33H30N2O6S/c1-40-28-18-17-23(21-29(28)41-2)19-20-34-31-26-15-9-10-16-30(26)42(38,39)35(22-27(36)24-11-5-3-6-12-24)32(31)33(37)25-13-7-4-8-14-25/h3-18,21,34H,19-20,22H2,1-2H3
InChIKeyLBZATZDLCHGENJ-UHFFFAOYSA-N
XLogP4.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16617464
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-id-3-yl)-3,3-dimethylbutanamide
CID 3417082
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 3417083
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
CID 1418939
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732
4,5-dimethoxy-2-(2-phenylethylamino)benzamide
CID 141146407

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone (CID 23793542) is 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone is COc1ccc(CCNC2=C(C(=O)c3ccccc3)N(CC(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1OC.
What is the InChIKey of 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone?
The InChIKey is LBZATZDLCHGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6S/c1-40-28-18-17-23(21-29(28)41-2)19-20-34-31-26-15-9-10-16-30(26)42(38,39)35(22-27(36)24-11-5-3-6-12-24)32(31)33(37)25-13-7-4-8-14-25/h3-18,21,34H,19-20,22H2,1-2H3.
What are the key properties of 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone?
2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone has a molecular weight of 582.68 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 23793542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).