cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C30H31FN2O3S — CID 123318324

About cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 123318324) has the molecular formula C30H31FN2O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 123318324
• Molecular Formula: C30H31FN2O3S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.20
• IUPAC Name: cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: CCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.OC1CCC1
• InChI: InChI=1S/C26H23FN2O2S.C4H8O/c1-2-16-5-7-21(29-15-16)25-14-22-26(32-25)24(9-10-28-22)31-23-8-6-18(13-20(23)27)12-19(30)11-17-3-4-17;5-4-2-1-3-4/h5-10,13-15,17H,2-4,11-12H2,1H3;4-5H,1-3H2
• InChIKey: CJDIQTQBGIROOD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The IUPAC name of cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 123318324) is cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

What is the SMILES notation for cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The canonical SMILES for cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.OC1CCC1.

What is the InChIKey of cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The InChIKey is CJDIQTQBGIROOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S.C4H8O/c1-2-16-5-7-21(29-15-16)25-14-22-26(32-25)24(9-10-28-22)31-23-8-6-18(13-20(23)27)12-19(30)11-17-3-4-17;5-4-2-1-3-4/h5-10,13-15,17H,2-4,11-12H2,1H3;4-5H,1-3H2.

What are the key properties of cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 518.65 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 123318324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).