(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C28H27N4O6S+ — CID 54688167

IUPAC(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1N(C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C28H26N4O6S/c1-6-37-26(34)23(31-30)24(33)25-21(15-22(39-25)18-9-13-20(36-5)14-10-18)32(27(35)38-28(2,3)4)19-11-7-17(16-29)8-12-19/h7-15H,6H2,1-5H3/p+1
InChIKeyKZCSIYDQGWOYHC-UHFFFAOYSA-O
MW547.61 g/mol
LogP7.01
Rot. Bonds7

About (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54688167) has the molecular formula C28H27N4O6S+ and a molecular weight of 547.61 g/mol. Its IUPAC name is (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54688167
Molecular FormulaC28H27N4O6S+
Molecular Weight547.61 g/mol
Exact Mass547.16
IUPAC Name(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1N(C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C28H26N4O6S/c1-6-37-26(34)23(31-30)24(33)25-21(15-22(39-25)18-9-13-20(36-5)14-10-18)32(27(35)38-28(2,3)4)19-11-7-17(16-29)8-12-19/h7-15H,6H2,1-5H3/p+1
InChIKeyKZCSIYDQGWOYHC-UHFFFAOYSA-O
XLogP7.01
TPSA137.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54688167) is (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1N(C(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is KZCSIYDQGWOYHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N4O6S/c1-6-37-26(34)23(31-30)24(33)25-21(15-22(39-25)18-9-13-20(36-5)14-10-18)32(27(35)38-28(2,3)4)19-11-7-17(16-29)8-12-19/h7-15H,6H2,1-5H3/p+1.
What are the key properties of (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 547.61 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54688167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).