(E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one

C26H22N2O3S2 — CID 58693604

About (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one

(E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one (PubChem CID 58693604) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one
• PubChem CID: 58693604
• Molecular Formula: C26H22N2O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.11
• IUPAC Name: (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one
• SMILES: COc1cc(OCc2ccccn2)c(/C=C/C(=O)c2ccc(SN)cc2)cc1-c1cccs1
• InChI: InChI=1S/C26H22N2O3S2/c1-30-25-16-24(31-17-20-5-2-3-13-28-20)19(15-22(25)26-6-4-14-32-26)9-12-23(29)18-7-10-21(33-27)11-8-18/h2-16H,17,27H2,1H3/b12-9+
• InChIKey: SRDNNTPORGJFNC-FMIVXFBMSA-N
• XLogP: 6.26
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one (CID 58693604) is (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one is COc1cc(OCc2ccccn2)c(/C=C/C(=O)c2ccc(SN)cc2)cc1-c1cccs1.

What is the InChIKey of (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one?

The InChIKey is SRDNNTPORGJFNC-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-30-25-16-24(31-17-20-5-2-3-13-28-20)19(15-22(25)26-6-4-14-32-26)9-12-23(29)18-7-10-21(33-27)11-8-18/h2-16H,17,27H2,1H3/b12-9+.

What are the key properties of (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one?

(E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one has a molecular weight of 474.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one is sourced from PubChem (CID 58693604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).