(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one

C27H33NO2S — CID 19917138

IUPAC(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one
SMILESCCN(/C=C/CC(=O)CC(O)c1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C27H33NO2S/c1-5-28(16-8-6-7-15-27(2,3)4)17-10-13-25(29)20-26(30)23-12-9-11-22(19-23)24-14-18-31-21-24/h6,8-12,14,17-19,21,26,30H,5,13,16,20H2,1-4H3/b8-6+,17-10+
InChIKeyXNOPFPMJWUNBOX-FVKMJGKXSA-N
MW435.63 g/mol
LogP6.24
Rot. Bonds10

About (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one

(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one (PubChem CID 19917138) has the molecular formula C27H33NO2S and a molecular weight of 435.63 g/mol. Its IUPAC name is (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one.

Molecular Properties

Compound Name(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one
PubChem CID19917138
Molecular FormulaC27H33NO2S
Molecular Weight435.63 g/mol
Exact Mass435.22
IUPAC Name(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one
SMILESCCN(/C=C/CC(=O)CC(O)c1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C27H33NO2S/c1-5-28(16-8-6-7-15-27(2,3)4)17-10-13-25(29)20-26(30)23-12-9-11-22(19-23)24-14-18-31-21-24/h6,8-12,14,17-19,21,26,30H,5,13,16,20H2,1-4H3/b8-6+,17-10+
InChIKeyXNOPFPMJWUNBOX-FVKMJGKXSA-N
XLogP6.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one?
The IUPAC name of (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one (CID 19917138) is (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one.
What is the SMILES notation for (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one?
The canonical SMILES for (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one is CCN(/C=C/CC(=O)CC(O)c1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C.
What is the InChIKey of (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one?
The InChIKey is XNOPFPMJWUNBOX-FVKMJGKXSA-N. The full InChI is InChI=1S/C27H33NO2S/c1-5-28(16-8-6-7-15-27(2,3)4)17-10-13-25(29)20-26(30)23-12-9-11-22(19-23)24-14-18-31-21-24/h6,8-12,14,17-19,21,26,30H,5,13,16,20H2,1-4H3/b8-6+,17-10+.
What are the key properties of (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one?
(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one has a molecular weight of 435.63 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one is sourced from PubChem (CID 19917138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).