(E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C26H22N2O2S — CID 19559049

About (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559049) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559049
• Molecular Formula: C26H22N2O2S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.14
• IUPAC Name: (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1CSc1ccccn1
• InChI: InChI=1S/C26H22N2O2S/c1-30-25-14-8-20(18-22(25)19-31-26-6-2-3-15-27-26)7-13-24(29)21-9-11-23(12-10-21)28-16-4-5-17-28/h2-18H,19H2,1H3/b13-7+
• InChIKey: ZDIMUIDTCCBUMP-NTUHNPAUSA-N
• XLogP: 6.07
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559049) is (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1CSc1ccccn1.

What is the InChIKey of (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is ZDIMUIDTCCBUMP-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-30-25-14-8-20(18-22(25)19-31-26-6-2-3-15-27-26)7-13-24(29)21-9-11-23(12-10-21)28-16-4-5-17-28/h2-18H,19H2,1H3/b13-7+.

What are the key properties of (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 426.54 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).