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

C22H19BrN3O4S+ — CID 54693867

IUPAC(E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C22H18BrN3O4S/c1-3-30-22(28)19(26-24)20(27)21-17(25-15-8-10-16(29-2)11-9-15)12-18(31-21)13-4-6-14(23)7-5-13/h4-12H,3H2,1-2H3,(H-,25,27,28)/p+1
InChIKeyYUQHQRUCGXWLQB-UHFFFAOYSA-O
MW501.38 g/mol
LogP6.57
Rot. Bonds7

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

(E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54693867) has the molecular formula C22H19BrN3O4S+ and a molecular weight of 501.38 g/mol. Its IUPAC name is (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54693867
Molecular FormulaC22H19BrN3O4S+
Molecular Weight501.38 g/mol
Exact Mass500.03
IUPAC Name(E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccc(OC)cc1
InChIInChI=1S/C22H18BrN3O4S/c1-3-30-22(28)19(26-24)20(27)21-17(25-15-8-10-16(29-2)11-9-15)12-18(31-21)13-4-6-14(23)7-5-13/h4-12H,3H2,1-2H3,(H-,25,27,28)/p+1
InChIKeyYUQHQRUCGXWLQB-UHFFFAOYSA-O
XLogP6.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 56.57
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)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54693867) is (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccc(OC)cc1.
What is the InChIKey of (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is YUQHQRUCGXWLQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18BrN3O4S/c1-3-30-22(28)19(26-24)20(27)21-17(25-15-8-10-16(29-2)11-9-15)12-18(31-21)13-4-6-14(23)7-5-13/h4-12H,3H2,1-2H3,(H-,25,27,28)/p+1.
What are the key properties of (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 501.38 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-bromophenyl)-3-(4-methoxyanilino)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54693867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).