1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride

C25H21Cl2FN2O4S2 — CID 123912145

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride (PubChem CID 123912145) has the molecular formula C25H21Cl2FN2O4S2 and a molecular weight of 567.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
• PubChem CID: 123912145
• Molecular Formula: C25H21Cl2FN2O4S2
• Molecular Weight: 567.49 g/mol
• Exact Mass: 566.03
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CO)cn4)sc23)c(F)c1)CC1CC1.O=S(Cl)Cl
• InChI: InChI=1S/C25H21FN2O3S.Cl2OS/c26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-4(2)3/h3-8,11-13,15,29H,1-2,9-10,14H2
• InChIKey: POHRBYJALOSYTR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride (CID 123912145) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CO)cn4)sc23)c(F)c1)CC1CC1.O=S(Cl)Cl.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride?

The InChIKey is POHRBYJALOSYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S.Cl2OS/c26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-4(2)3/h3-8,11-13,15,29H,1-2,9-10,14H2;.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride has a molecular weight of 567.49 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride is sourced from PubChem (CID 123912145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).