[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

C19H17IN2O5S — CID 3764080

IUPAC[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=C(C#N)C(N)=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17IN2O5S/c1-3-26-17-10-13(8-14(11-21)19(22)23)9-16(20)18(17)27-28(24,25)15-6-4-12(2)5-7-15/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyNOEFACOVQJNIHX-UHFFFAOYSA-N
MW512.33 g/mol
LogP3.16
Rot. Bonds7

About [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (PubChem CID 3764080) has the molecular formula C19H17IN2O5S and a molecular weight of 512.33 g/mol. Its IUPAC name is [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
PubChem CID3764080
Molecular FormulaC19H17IN2O5S
Molecular Weight512.33 g/mol
Exact Mass511.99
IUPAC Name[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=C(C#N)C(N)=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17IN2O5S/c1-3-26-17-10-13(8-14(11-21)19(22)23)9-16(20)18(17)27-28(24,25)15-6-4-12(2)5-7-15/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyNOEFACOVQJNIHX-UHFFFAOYSA-N
XLogP3.16
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
CID 126071073
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077606
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126078497
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137883

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (CID 3764080) is [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is CCOc1cc(C=C(C#N)C(N)=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The InChIKey is NOEFACOVQJNIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O5S/c1-3-26-17-10-13(8-14(11-21)19(22)23)9-16(20)18(17)27-28(24,25)15-6-4-12(2)5-7-15/h4-10H,3H2,1-2H3,(H2,22,23).
What are the key properties of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate has a molecular weight of 512.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3764080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).