2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate

C19H22N4O6S — CID 18716005

IUPAC2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O6S/c1-13-12-18(23(26)27)19(30-13)21-20-16-4-6-17(7-5-16)22(8-10-28-14(2)24)9-11-29-15(3)25/h4-7,12H,8-11H2,1-3H3/b21-20+
InChIKeyQYFHVIJKLMZGKP-QZQOTICOSA-N
MW434.47 g/mol
LogP4.31
Rot. Bonds10

About 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate (PubChem CID 18716005) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
PubChem CID18716005
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O6S/c1-13-12-18(23(26)27)19(30-13)21-20-16-4-6-17(7-5-16)22(8-10-28-14(2)24)9-11-29-15(3)25/h4-7,12H,8-11H2,1-3H3/b21-20+
InChIKeyQYFHVIJKLMZGKP-QZQOTICOSA-N
XLogP4.31
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate
CID 102418467
2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
CID 10742741
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate
CID 158513163
2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
CID 14008825
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate (CID 18716005) is 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate?
The InChIKey is QYFHVIJKLMZGKP-QZQOTICOSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-13-12-18(23(26)27)19(30-13)21-20-16-4-6-17(7-5-16)22(8-10-28-14(2)24)9-11-29-15(3)25/h4-7,12H,8-11H2,1-3H3/b21-20+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate has a molecular weight of 434.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 18716005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).