3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate

C25H28N6O5S — CID 137315473

IUPAC3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCN(CC)c1ccc(/N=N/c2sc(N)cc2C#N)c(NC(=O)CCOC(=O)C=C)c1
InChIInChI=1S/C25H28N6O5S/c1-4-23(33)35-12-7-11-31(6-3)18-8-9-19(29-30-25-17(16-26)14-21(27)37-25)20(15-18)28-22(32)10-13-36-24(34)5-2/h4-5,8-9,14-15H,1-2,6-7,10-13,27H2,3H3,(H,28,32)/b30-29+
InChIKeyKUXUJBCCHNZQQB-QVIHXGFCSA-N
MW524.60 g/mol
LogP4.62
Rot. Bonds14

About 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate

3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate (PubChem CID 137315473) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate
PubChem CID137315473
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCN(CC)c1ccc(/N=N/c2sc(N)cc2C#N)c(NC(=O)CCOC(=O)C=C)c1
InChIInChI=1S/C25H28N6O5S/c1-4-23(33)35-12-7-11-31(6-3)18-8-9-19(29-30-25-17(16-26)14-21(27)37-25)20(15-18)28-22(32)10-13-36-24(34)5-2/h4-5,8-9,14-15H,1-2,6-7,10-13,27H2,3H3,(H,28,32)/b30-29+
InChIKeyKUXUJBCCHNZQQB-QVIHXGFCSA-N
XLogP4.62
TPSA159.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
CID 139603167
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]pentanamide
CID 89099976
2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
CID 90138070
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 59197134
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
CID 20846238
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate
CID 21052362
2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
CID 161427329
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
2-[3-acetamido-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 122674501
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
2-prop-2-enoyloxyethyl (E)-2-cyano-3-[4-[3-[2-[3-[4-[(E)-2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3-methylanilino]propyl]phenyl]propyl-ethylamino]-2-methylphenyl]prop-2-enoate
CID 121320931

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate?
The IUPAC name of 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate (CID 137315473) is 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate is C=CC(=O)OCCCN(CC)c1ccc(/N=N/c2sc(N)cc2C#N)c(NC(=O)CCOC(=O)C=C)c1.
What is the InChIKey of 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate?
The InChIKey is KUXUJBCCHNZQQB-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-4-23(33)35-12-7-11-31(6-3)18-8-9-19(29-30-25-17(16-26)14-21(27)37-25)20(15-18)28-22(32)10-13-36-24(34)5-2/h4-5,8-9,14-15H,1-2,6-7,10-13,27H2,3H3,(H,28,32)/b30-29+.
What are the key properties of 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate?
3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate has a molecular weight of 524.60 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate is sourced from PubChem (CID 137315473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).