3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one

C21H16FNOS — CID 58026330

IUPAC3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one
SMILESO=C(CCC1=CCC=C1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H16FNOS/c22-16-10-8-15(9-11-16)19-17-6-3-13-23-21(17)25-20(19)18(24)12-7-14-4-1-2-5-14/h1,3-6,8-11,13H,2,7,12H2
InChIKeyMJGPBBJDAIXZBA-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.95
Rot. Bonds5

About 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one

3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one (PubChem CID 58026330) has the molecular formula C21H16FNOS and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one
PubChem CID58026330
Molecular FormulaC21H16FNOS
Molecular Weight349.43 g/mol
Exact Mass349.09
IUPAC Name3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one
SMILESO=C(CCC1=CCC=C1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H16FNOS/c22-16-10-8-15(9-11-16)19-17-6-3-13-23-21(17)25-20(19)18(24)12-7-14-4-1-2-5-14/h1,3-6,8-11,13H,2,7,12H2
InChIKeyMJGPBBJDAIXZBA-UHFFFAOYSA-N
XLogP5.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one?
The IUPAC name of 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one (CID 58026330) is 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one is O=C(CCC1=CCC=C1)c1sc2ncccc2c1-c1ccc(F)cc1.
What is the InChIKey of 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one?
The InChIKey is MJGPBBJDAIXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNOS/c22-16-10-8-15(9-11-16)19-17-6-3-13-23-21(17)25-20(19)18(24)12-7-14-4-1-2-5-14/h1,3-6,8-11,13H,2,7,12H2.
What are the key properties of 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one?
3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one has a molecular weight of 349.43 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-yl-1-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]propan-1-one is sourced from PubChem (CID 58026330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).