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

C26H26BrFN2O2S — CID 3548966

IUPAC3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C26H26BrFN2O2S/c1-2-3-13-29(26(32)19-5-4-6-20(27)16-19)17-24(31)30-14-11-23-22(12-15-33-23)25(30)18-7-9-21(28)10-8-18/h4-10,12,15-16,25H,2-3,11,13-14,17H2,1H3
InChIKeyABSUCHYVULCDIQ-UHFFFAOYSA-N
MW529.48 g/mol
LogP6.07
Rot. Bonds7

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

3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3548966) has the molecular formula C26H26BrFN2O2S and a molecular weight of 529.48 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID3548966
Molecular FormulaC26H26BrFN2O2S
Molecular Weight529.48 g/mol
Exact Mass528.09
IUPAC Name3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C26H26BrFN2O2S/c1-2-3-13-29(26(32)19-5-4-6-20(27)16-19)17-24(31)30-14-11-23-22(12-15-33-23)25(30)18-7-9-21(28)10-8-18/h4-10,12,15-16,25H,2-3,11,13-14,17H2,1H3
InChIKeyABSUCHYVULCDIQ-UHFFFAOYSA-N
XLogP6.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 3989266
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
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-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]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4985803
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-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 4013992
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-butyl-3,5-dichloro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 4261618
N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylbenzamide
CID 7348085

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 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) is 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is ABSUCHYVULCDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O2S/c1-2-3-13-29(26(32)19-5-4-6-20(27)16-19)17-24(31)30-14-11-23-22(12-15-33-23)25(30)18-7-9-21(28)10-8-18/h4-10,12,15-16,25H,2-3,11,13-14,17H2,1H3.
What are the key properties of 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 529.48 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3548966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).