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

C24H23NO4S — CID 19561024

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

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19561024) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one
• PubChem CID: 19561024
• Molecular Formula: C24H23NO4S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.13
• IUPAC Name: (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1CSc1ccccn1
• InChI: InChI=1S/C24H23NO4S/c1-27-21-11-8-17(14-19(21)16-30-24-6-4-5-13-25-24)7-10-20(26)18-9-12-22(28-2)23(15-18)29-3/h4-15H,16H2,1-3H3/b10-7+
• InChIKey: ZKMRQFWLHJDVSL-JXMROGBWSA-N
• XLogP: 5.30
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one (CID 19561024) is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1CSc1ccccn1.

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

The InChIKey is ZKMRQFWLHJDVSL-JXMROGBWSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-27-21-11-8-17(14-19(21)16-30-24-6-4-5-13-25-24)7-10-20(26)18-9-12-22(28-2)23(15-18)29-3/h4-15H,16H2,1-3H3/b10-7+.

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

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 421.52 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19561024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).