methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate

C18H19N5O8S — CID 101054938

IUPACmethyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O8S/c1-30-16(24)7-9-21(10-8-17(25)31-2)13-5-3-12(4-6-13)19-20-18-14(22(26)27)11-15(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+
InChIKeyXMJBFJVUBHAHPH-FMQUCBEESA-N
MW465.44 g/mol
LogP3.91
Rot. Bonds11

About methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate

methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate (PubChem CID 101054938) has the molecular formula C18H19N5O8S and a molecular weight of 465.44 g/mol. Its IUPAC name is methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
PubChem CID101054938
Molecular FormulaC18H19N5O8S
Molecular Weight465.44 g/mol
Exact Mass465.10
IUPAC Namemethyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O8S/c1-30-16(24)7-9-21(10-8-17(25)31-2)13-5-3-12(4-6-13)19-20-18-14(22(26)27)11-15(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+
InChIKeyXMJBFJVUBHAHPH-FMQUCBEESA-N
XLogP3.91
TPSA166.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate
CID 102418467
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
CID 18716005
ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
CID 101277742
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
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
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate (CID 101054938) is methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate is COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The InChIKey is XMJBFJVUBHAHPH-FMQUCBEESA-N. The full InChI is InChI=1S/C18H19N5O8S/c1-30-16(24)7-9-21(10-8-17(25)31-2)13-5-3-12(4-6-13)19-20-18-14(22(26)27)11-15(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+.
What are the key properties of methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate has a molecular weight of 465.44 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate is sourced from PubChem (CID 101054938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).