3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide

C25H24F2N2O2S — CID 3989266

IUPAC3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H24F2N2O2S/c1-2-12-28(25(31)18-4-3-5-20(27)15-18)16-23(30)29-13-10-22-21(11-14-32-22)24(29)17-6-8-19(26)9-7-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3
InChIKeyJBQNROHDZVPJCP-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.05
Rot. Bonds6

About 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide

3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3989266) has the molecular formula C25H24F2N2O2S and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
PubChem CID3989266
Molecular FormulaC25H24F2N2O2S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C25H24F2N2O2S/c1-2-12-28(25(31)18-4-3-5-20(27)15-18)16-23(30)29-13-10-22-21(11-14-32-22)24(29)17-6-8-19(26)9-7-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3
InChIKeyJBQNROHDZVPJCP-UHFFFAOYSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3548966
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
CID 4041277
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4001066
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-phenyl-N-propylbenzamide
CID 4692525
N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylbenzamide
CID 7348085
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 3915343
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 3626774
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 3252663
N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 92950212
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4985803
N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylhexanamide
CID 3915347

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide (CID 3989266) is 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is JBQNROHDZVPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O2S/c1-2-12-28(25(31)18-4-3-5-20(27)15-18)16-23(30)29-13-10-22-21(11-14-32-22)24(29)17-6-8-19(26)9-7-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3.
What are the key properties of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide?
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 454.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3989266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).