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

C23H22N3O5S+ — CID 54720173

IUPAC(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C23H21N3O5S/c1-4-31-23(28)20(26-24)21(27)22-18(25-15-7-11-17(30-3)12-8-15)13-19(32-22)14-5-9-16(29-2)10-6-14/h5-13H,4H2,1-3H3,(H-,25,27,28)/p+1
InChIKeyUAFWYXAVAYZBSY-UHFFFAOYSA-O
MW452.51 g/mol
LogP5.82
Rot. Bonds8

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

(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (PubChem CID 54720173) has the molecular formula C23H22N3O5S+ and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
PubChem CID54720173
Molecular FormulaC23H22N3O5S+
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C23H21N3O5S/c1-4-31-23(28)20(26-24)21(27)22-18(25-15-7-11-17(30-3)12-8-15)13-19(32-22)14-5-9-16(29-2)10-6-14/h5-13H,4H2,1-3H3,(H-,25,27,28)/p+1
InChIKeyUAFWYXAVAYZBSY-UHFFFAOYSA-O
XLogP5.82
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium (CID 54720173) is (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(OC)cc1.
What is the InChIKey of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
The InChIKey is UAFWYXAVAYZBSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O5S/c1-4-31-23(28)20(26-24)21(27)22-18(25-15-7-11-17(30-3)12-8-15)13-19(32-22)14-5-9-16(29-2)10-6-14/h5-13H,4H2,1-3H3,(H-,25,27,28)/p+1.
What are the key properties of (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium?
(E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium has a molecular weight of 452.51 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-1-hydroxy-1-[3-(4-methoxyanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).