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

C21H26FNOS — CID 5032198

IUPAC1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H26FNOS/c1-2-3-4-5-6-7-20(24)23-14-12-19-18(13-15-25-19)21(23)16-8-10-17(22)11-9-16/h8-11,13,15,21H,2-7,12,14H2,1H3
InChIKeyDUAPMIOGTAWBEN-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.72
Rot. Bonds7

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

1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one (PubChem CID 5032198) has the molecular formula C21H26FNOS and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
PubChem CID5032198
Molecular FormulaC21H26FNOS
Molecular Weight359.51 g/mol
Exact Mass359.17
IUPAC Name1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H26FNOS/c1-2-3-4-5-6-7-20(24)23-14-12-19-18(13-15-25-19)21(23)16-8-10-17(22)11-9-16/h8-11,13,15,21H,2-7,12,14H2,1H3
InChIKeyDUAPMIOGTAWBEN-UHFFFAOYSA-N
XLogP5.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one (CID 5032198) is 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one is CCCCCCCC(=O)N1CCc2sccc2C1c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The InChIKey is DUAPMIOGTAWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNOS/c1-2-3-4-5-6-7-20(24)23-14-12-19-18(13-15-25-19)21(23)16-8-10-17(22)11-9-16/h8-11,13,15,21H,2-7,12,14H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one has a molecular weight of 359.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one is sourced from PubChem (CID 5032198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).