1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

C22H23FN2O2S — CID 67358293

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2sccc2C1c1cccc(F)c1)N1CC=CCC1
InChIInChI=1S/C22H23FN2O2S/c23-17-6-4-5-16(15-17)22-18-10-14-28-19(18)9-13-25(22)21(27)8-7-20(26)24-11-2-1-3-12-24/h1-2,4-6,10,14-15,22H,3,7-9,11-13H2
InChIKeyJUVKLUHVJMPXDJ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.93
Rot. Bonds4

About 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (PubChem CID 67358293) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
PubChem CID67358293
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2sccc2C1c1cccc(F)c1)N1CC=CCC1
InChIInChI=1S/C22H23FN2O2S/c23-17-6-4-5-16(15-17)22-18-10-14-28-19(18)9-13-25(22)21(27)8-7-20(26)24-11-2-1-3-12-24/h1-2,4-6,10,14-15,22H,3,7-9,11-13H2
InChIKeyJUVKLUHVJMPXDJ-UHFFFAOYSA-N
XLogP3.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (CID 67358293) is 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is O=C(CCC(=O)N1CCc2sccc2C1c1cccc(F)c1)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The InChIKey is JUVKLUHVJMPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-17-6-4-5-16(15-17)22-18-10-14-28-19(18)9-13-25(22)21(27)8-7-20(26)24-11-2-1-3-12-24/h1-2,4-6,10,14-15,22H,3,7-9,11-13H2.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione has a molecular weight of 398.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is sourced from PubChem (CID 67358293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).