(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium

C22H20N3O3S+ — CID 54684498

IUPAC(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)19(25-23)20(26)21-17(24-16-12-8-7-9-14(16)2)13-18(29-21)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyXLUQCZDBGLUXCK-UHFFFAOYSA-O
MW406.49 g/mol
LogP6.11
Rot. Bonds6

About (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium

(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (PubChem CID 54684498) has the molecular formula C22H20N3O3S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
PubChem CID54684498
Molecular FormulaC22H20N3O3S+
Molecular Weight406.49 g/mol
Exact Mass406.12
IUPAC Name(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)19(25-23)20(26)21-17(24-16-12-8-7-9-14(16)2)13-18(29-21)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyXLUQCZDBGLUXCK-UHFFFAOYSA-O
XLogP6.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54718076
(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate
CID 10832329
(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
CID 54708516
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
CID 10860899
methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate
CID 170555857
ethyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040693
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (CID 54684498) is (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C.
What is the InChIKey of (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The InChIKey is XLUQCZDBGLUXCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-22(27)19(25-23)20(26)21-17(24-16-12-8-7-9-14(16)2)13-18(29-21)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1.
What are the key properties of (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium has a molecular weight of 406.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54684498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).