ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate

C22H26N4O8S — CID 101277742

IUPACethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1/N=N/c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1C
InChIInChI=1S/C22H26N4O8S/c1-5-34-22(29)16-13-18(26(30)31)35-21(16)24-23-17-7-6-15(12-14(17)2)25(10-8-19(27)32-3)11-9-20(28)33-4/h6-7,12-13H,5,8-11H2,1-4H3/b24-23+
InChIKeyJKKNQOFPIJMFDI-WCWDXBQESA-N
MW506.54 g/mol
LogP4.49
Rot. Bonds12

About ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate

ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate (PubChem CID 101277742) has the molecular formula C22H26N4O8S and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
PubChem CID101277742
Molecular FormulaC22H26N4O8S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC Nameethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1/N=N/c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1C
InChIInChI=1S/C22H26N4O8S/c1-5-34-22(29)16-13-18(26(30)31)35-21(16)24-23-17-7-6-15(12-14(17)2)25(10-8-19(27)32-3)11-9-20(28)33-4/h6-7,12-13H,5,8-11H2,1-4H3/b24-23+
InChIKeyJKKNQOFPIJMFDI-WCWDXBQESA-N
XLogP4.49
TPSA150.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 54.49
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate with MolForge

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Related Compounds

2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
CID 90138070
methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
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 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate (CID 101277742) is ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1/N=N/c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1C.
What is the InChIKey of ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate?
The InChIKey is JKKNQOFPIJMFDI-WCWDXBQESA-N. The full InChI is InChI=1S/C22H26N4O8S/c1-5-34-22(29)16-13-18(26(30)31)35-21(16)24-23-17-7-6-15(12-14(17)2)25(10-8-19(27)32-3)11-9-20(28)33-4/h6-7,12-13H,5,8-11H2,1-4H3/b24-23+.
What are the key properties of ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate?
ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate has a molecular weight of 506.54 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 101277742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).