N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

C26H27FN2O3S — CID 46011889

IUPACN-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27FN2O3S/c1-3-28(26(31)19-9-7-18(2)8-10-19)16-25(30)29-13-11-24-22(12-14-33-24)23(29)17-32-21-6-4-5-20(27)15-21/h4-10,12,14-15,23H,3,11,13,16-17H2,1-2H3
InChIKeyAFDNUTSYMBFAGW-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.86
Rot. Bonds7

About N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 46011889) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID46011889
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC NameN-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27FN2O3S/c1-3-28(26(31)19-9-7-18(2)8-10-19)16-25(30)29-13-11-24-22(12-14-33-24)23(29)17-32-21-6-4-5-20(27)15-21/h4-10,12,14-15,23H,3,11,13,16-17H2,1-2H3
InChIKeyAFDNUTSYMBFAGW-UHFFFAOYSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
CID 93170384
3-chloro-N-ethyl-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93170176
3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 93170249
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42837779
4-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 93170352
3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46011419
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 93170378
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 93168345
3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011600
1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
CID 93172274
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93170498
3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 93170054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (CID 46011889) is N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is AFDNUTSYMBFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-3-28(26(31)19-9-7-18(2)8-10-19)16-25(30)29-13-11-24-22(12-14-33-24)23(29)17-32-21-6-4-5-20(27)15-21/h4-10,12,14-15,23H,3,11,13,16-17H2,1-2H3.
What are the key properties of N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 466.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 46011889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).