3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one

C27H25FN2OS — CID 18465162

IUPAC3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)C1CCN(c2cc(-c3ccccc3)nc3ccsc23)CC1
InChIInChI=1S/C27H25FN2OS/c28-22-9-5-4-6-19(22)10-11-26(31)21-12-15-30(16-13-21)25-18-24(20-7-2-1-3-8-20)29-23-14-17-32-27(23)25/h1-9,14,17-18,21H,10-13,15-16H2
InChIKeyGKOGOXWWBQTLFE-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.52
Rot. Bonds6

About 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one

3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one (PubChem CID 18465162) has the molecular formula C27H25FN2OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one
PubChem CID18465162
Molecular FormulaC27H25FN2OS
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Name3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)C1CCN(c2cc(-c3ccccc3)nc3ccsc23)CC1
InChIInChI=1S/C27H25FN2OS/c28-22-9-5-4-6-19(22)10-11-26(31)21-12-15-30(16-13-21)25-18-24(20-7-2-1-3-8-20)29-23-14-17-32-27(23)25/h1-9,14,17-18,21H,10-13,15-16H2
InChIKeyGKOGOXWWBQTLFE-UHFFFAOYSA-N
XLogP6.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one (CID 18465162) is 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one is O=C(CCc1ccccc1F)C1CCN(c2cc(-c3ccccc3)nc3ccsc23)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one?
The InChIKey is GKOGOXWWBQTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2OS/c28-22-9-5-4-6-19(22)10-11-26(31)21-12-15-30(16-13-21)25-18-24(20-7-2-1-3-8-20)29-23-14-17-32-27(23)25/h1-9,14,17-18,21H,10-13,15-16H2.
What are the key properties of 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one?
3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[1-(5-phenylthieno[3,2-b]pyridin-7-yl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18465162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).