diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate

C71H89N7O21S2 — CID 172959724

IUPACdiazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate
SMILESCCOC(=O)CCC(=O)c1ccc(OC)c(OC)c1.CCOC(=O)CN.COc1ccc(C(=O)CCC(=O)N/N=C/c2c(C)sc3ccccc23)cc1OC.COc1ccc(C(=O)CCC(=O)NN)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1sc2ccccc2c1C=O.O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C22H22N2O4S.C14H18O5.C12H16N2O4.C10H8OS.C9H10O4.C4H9NO2.H2N2.H2O.H2/c1-14-17(16-6-4-5-7-21(16)29-14)13-23-24-22(26)11-9-18(25)15-8-10-19(27-2)20(12-15)28-3;1-4-19-14(16)8-6-11(15)10-5-7-12(17-2)13(9-10)18-3;1-17-10-5-3-8(7-11(10)18-2)9(15)4-6-12(16)14-13;1-7-9(6-11)8-4-2-3-5-10(8)12-7;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-7-4(6)3-5;1-2;;/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26);5,7,9H,4,6,8H2,1-3H3;3,5,7H,4,6,13H2,1-2H3,(H,14,16);2-6H,1H3;3-5H,1-2H3,(H,10,11);2-3,5H2,1H3;1-2H;1H2;1H/b23-13+;;;;;;2-1+;;
InChIKeyLUHKISQLBKYJHA-REYADODKSA-N
MW1440.65 g/mol
LogP11.18
Rot. Bonds27

About diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate

diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate (PubChem CID 172959724) has the molecular formula C71H89N7O21S2 and a molecular weight of 1440.65 g/mol. Its IUPAC name is diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate.

Molecular Properties

Compound Namediazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate
PubChem CID172959724
Molecular FormulaC71H89N7O21S2
Molecular Weight1440.65 g/mol
Exact Mass1439.56
IUPAC Namediazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate
SMILESCCOC(=O)CCC(=O)c1ccc(OC)c(OC)c1.CCOC(=O)CN.COc1ccc(C(=O)CCC(=O)N/N=C/c2c(C)sc3ccccc23)cc1OC.COc1ccc(C(=O)CCC(=O)NN)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1sc2ccccc2c1C=O.O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C22H22N2O4S.C14H18O5.C12H16N2O4.C10H8OS.C9H10O4.C4H9NO2.H2N2.H2O.H2/c1-14-17(16-6-4-5-7-21(16)29-14)13-23-24-22(26)11-9-18(25)15-8-10-19(27-2)20(12-15)28-3;1-4-19-14(16)8-6-11(15)10-5-7-12(17-2)13(9-10)18-3;1-17-10-5-3-8(7-11(10)18-2)9(15)4-6-12(16)14-13;1-7-9(6-11)8-4-2-3-5-10(8)12-7;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-7-4(6)3-5;1-2;;/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26);5,7,9H,4,6,8H2,1-3H3;3,5,7H,4,6,13H2,1-2H3,(H,14,16);2-6H,1H3;3-5H,1-2H3,(H,10,11);2-3,5H2,1H3;1-2H;1H2;1H/b23-13+;;;;;;2-1+;;
InChIKeyLUHKISQLBKYJHA-REYADODKSA-N
XLogP11.18
TPSA433.82 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001440.65
LogP ≤ 511.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-oxobutanamide
CID 172924330
1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol
CID 172959872
4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
CID 172973567
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135733837
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671

Frequently Asked Questions

What is the IUPAC name of diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate?
The IUPAC name of diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate (CID 172959724) is diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate.
What is the SMILES notation for diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate?
The canonical SMILES for diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate is CCOC(=O)CCC(=O)c1ccc(OC)c(OC)c1.CCOC(=O)CN.COc1ccc(C(=O)CCC(=O)N/N=C/c2c(C)sc3ccccc23)cc1OC.COc1ccc(C(=O)CCC(=O)NN)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1sc2ccccc2c1C=O.O.[H]/N=N/[H].[H][H].
What is the InChIKey of diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate?
The InChIKey is LUHKISQLBKYJHA-REYADODKSA-N. The full InChI is InChI=1S/C22H22N2O4S.C14H18O5.C12H16N2O4.C10H8OS.C9H10O4.C4H9NO2.H2N2.H2O.H2/c1-14-17(16-6-4-5-7-21(16)29-14)13-23-24-22(26)11-9-18(25)15-8-10-19(27-2)20(12-15)28-3;1-4-19-14(16)8-6-11(15)10-5-7-12(17-2)13(9-10)18-3;1-17-10-5-3-8(7-11(10)18-2)9(15)4-6-12(16)14-13;1-7-9(6-11)8-4-2-3-5-10(8)12-7;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-7-4(6)3-5;1-2;;/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26);5,7,9H,4,6,8H2,1-3H3;3,5,7H,4,6,13H2,1-2H3,(H,14,16);2-6H,1H3;3-5H,1-2H3,(H,10,11);2-3,5H2,1H3;1-2H;1H2;1H/b23-13+;;;;;;2-1+;;.
What are the key properties of diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate?
diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate has a molecular weight of 1440.65 g/mol, XLogP of 11.18, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for diazene;3,4-dimethoxybenzoic acid;4-(3,4-dimethoxyphenyl)-N-[(E)-(2-methyl-1-benzothiophen-3-yl)methylideneamino]-4-oxobutanamide;4-(3,4-dimethoxyphenyl)-4-oxobutanehydrazide;ethyl 2-aminoacetate;ethyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;2-methyl-1-benzothiophene-3-carbaldehyde;molecular hydrogen;hydrate is sourced from PubChem (CID 172959724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).