2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate

C25H23N7O6S — CID 14178295

IUPAC2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C#N)cc1
InChIInChI=1S/C25H23N7O6S/c1-17(33)37-13-11-31(12-14-38-18(2)34)22-7-3-21(4-8-22)28-30-25-19(16-26)15-24(39-25)29-27-20-5-9-23(10-6-20)32(35)36/h3-10,15H,11-14H2,1-2H3/b29-27+,30-28+
InChIKeyUHSNEQICGZZERD-QAVVBOBSSA-N
MW549.57 g/mol
LogP6.29
Rot. Bonds12

About 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate (PubChem CID 14178295) has the molecular formula C25H23N7O6S and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
PubChem CID14178295
Molecular FormulaC25H23N7O6S
Molecular Weight549.57 g/mol
Exact Mass549.14
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C#N)cc1
InChIInChI=1S/C25H23N7O6S/c1-17(33)37-13-11-31(12-14-38-18(2)34)22-7-3-21(4-8-22)28-30-25-19(16-26)15-24(39-25)29-27-20-5-9-23(10-6-20)32(35)36/h3-10,15H,11-14H2,1-2H3/b29-27+,30-28+
InChIKeyUHSNEQICGZZERD-QAVVBOBSSA-N
XLogP6.29
TPSA172.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
CID 18716005
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674496
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate (CID 14178295) is 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C#N)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate?
The InChIKey is UHSNEQICGZZERD-QAVVBOBSSA-N. The full InChI is InChI=1S/C25H23N7O6S/c1-17(33)37-13-11-31(12-14-38-18(2)34)22-7-3-21(4-8-22)28-30-25-19(16-26)15-24(39-25)29-27-20-5-9-23(10-6-20)32(35)36/h3-10,15H,11-14H2,1-2H3/b29-27+,30-28+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate has a molecular weight of 549.57 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 14178295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).