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

C28H25FN2O4S — CID 58207637

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

1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58207637) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 58207637
• Molecular Formula: C28H25FN2O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C28H25FN2O4S/c29-21-14-18(13-20(32)12-17-2-3-17)4-7-24(21)35-25-8-9-30-23-15-26(36-27(23)25)22-6-5-19(16-31-22)28-33-10-1-11-34-28/h4-9,14-17,28H,1-3,10-13H2
• InChIKey: AVIUARLWKHYYED-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58207637) is 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

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

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1)CC1CC1.

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

The InChIKey is AVIUARLWKHYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c29-21-14-18(13-20(32)12-17-2-3-17)4-7-24(21)35-25-8-9-30-23-15-26(36-27(23)25)22-6-5-19(16-31-22)28-33-10-1-11-34-28/h4-9,14-17,28H,1-3,10-13H2.

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

1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 504.58 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58207637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).