(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium

C22H20N3O4S+ — CID 54705253

IUPAC(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(27)19(25-23)20(26)21-17(24-15-9-11-16(28-2)12-10-15)13-18(30-21)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyQNEFRWAVCJQHHJ-UHFFFAOYSA-O
MW422.49 g/mol
LogP5.81
Rot. Bonds7

About (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium

(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (PubChem CID 54705253) has the molecular formula C22H20N3O4S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
PubChem CID54705253
Molecular FormulaC22H20N3O4S+
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(27)19(25-23)20(26)21-17(24-15-9-11-16(28-2)12-10-15)13-18(30-21)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyQNEFRWAVCJQHHJ-UHFFFAOYSA-O
XLogP5.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (CID 54705253) is (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccc(OC)cc1.
What is the InChIKey of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The InChIKey is QNEFRWAVCJQHHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O4S/c1-3-29-22(27)19(25-23)20(26)21-17(24-15-9-11-16(28-2)12-10-15)13-18(30-21)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H-,24,26,27)/p+1.
What are the key properties of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium has a molecular weight of 422.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54705253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).