diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

C22H23N3O9S — CID 135475581

IUPACdiethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)C(/N=N/c1sc(C(=O)OCC)c(C)c1C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O9S/c1-5-32-20(27)15-12(4)18(22(29)34-7-3)35-19(15)24-23-16(21(28)33-6-2)17(26)13-8-10-14(11-9-13)25(30)31/h8-11,26H,5-7H2,1-4H3/b17-16-,24-23+
InChIKeyOZKQQZFPGCJTAJ-ZVZIIWFCSA-N
MW505.51 g/mol
LogP4.89
Rot. Bonds10

About diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 135475581) has the molecular formula C22H23N3O9S and a molecular weight of 505.51 g/mol. Its IUPAC name is diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID135475581
Molecular FormulaC22H23N3O9S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Namediethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)C(/N=N/c1sc(C(=O)OCC)c(C)c1C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O9S/c1-5-32-20(27)15-12(4)18(22(29)34-7-3)35-19(15)24-23-16(21(28)33-6-2)17(26)13-8-10-14(11-9-13)25(30)31/h8-11,26H,5-7H2,1-4H3/b17-16-,24-23+
InChIKeyOZKQQZFPGCJTAJ-ZVZIIWFCSA-N
XLogP4.89
TPSA166.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135676371
ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
CID 135469848
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 137269367
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (CID 135475581) is diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)C(/N=N/c1sc(C(=O)OCC)c(C)c1C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OZKQQZFPGCJTAJ-ZVZIIWFCSA-N. The full InChI is InChI=1S/C22H23N3O9S/c1-5-32-20(27)15-12(4)18(22(29)34-7-3)35-19(15)24-23-16(21(28)33-6-2)17(26)13-8-10-14(11-9-13)25(30)31/h8-11,26H,5-7H2,1-4H3/b17-16-,24-23+.
What are the key properties of diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 505.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 135475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).