[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C18H16N2O5S — CID 2688390

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(22,23)25-16-8-5-13(10-17(16)24-2)9-14(11-19)18(20)21/h3-10H,1-2H3,(H2,20,21)/b14-9+
InChIKeyNUZCZZRTNXONGS-NTEUORMPSA-N
MW372.40 g/mol
LogP2.16
Rot. Bonds6

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2688390) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2688390
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(22,23)25-16-8-5-13(10-17(16)24-2)9-14(11-19)18(20)21/h3-10H,1-2H3,(H2,20,21)/b14-9+
InChIKeyNUZCZZRTNXONGS-NTEUORMPSA-N
XLogP2.16
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 2688390) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is NUZCZZRTNXONGS-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(22,23)25-16-8-5-13(10-17(16)24-2)9-14(11-19)18(20)21/h3-10H,1-2H3,(H2,20,21)/b14-9+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 372.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2688390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).