5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

C28H23N3O2S2 — CID 167549652

About 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (PubChem CID 167549652) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• PubChem CID: 167549652
• Molecular Formula: C28H23N3O2S2
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.12
• IUPAC Name: 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4)c3s2)c1
• InChI: InChI=1S/C28H23N3O2S2/c1-31-17-25(30-18-31)27-16-24-28(35-27)26(11-12-29-24)33-22-9-7-20(8-10-22)14-23(34)15-21(32)13-19-5-3-2-4-6-19/h2-12,16-18H,13-15H2,1H3
• InChIKey: BNOKNGMHDFSBJN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (CID 167549652) is 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

What is the SMILES notation for 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccccc5)cc4)c3s2)c1.

What is the InChIKey of 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The InChIKey is BNOKNGMHDFSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-31-17-25(30-18-31)27-16-24-28(35-27)26(11-12-29-24)33-22-9-7-20(8-10-22)14-23(34)15-21(32)13-19-5-3-2-4-6-19/h2-12,16-18H,13-15H2,1H3.

What are the key properties of 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one has a molecular weight of 497.65 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 167549652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).