3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C27H29FN2O5S — CID 93167927

IUPAC3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H29FN2O5S/c1-33-14-13-29(27(32)19-6-5-7-20(28)16-19)17-26(31)30-12-10-25-21(11-15-36-25)22(30)18-35-24-9-4-3-8-23(24)34-2/h3-9,11,15-16,22H,10,12-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyQGOMVFOJQIXNCT-JOCHJYFZSA-N
MW512.60 g/mol
LogP4.19
Rot. Bonds10

About 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93167927) has the molecular formula C27H29FN2O5S and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93167927
Molecular FormulaC27H29FN2O5S
Molecular Weight512.60 g/mol
Exact Mass512.18
IUPAC Name3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H29FN2O5S/c1-33-14-13-29(27(32)19-6-5-7-20(28)16-19)17-26(31)30-12-10-25-21(11-15-36-25)22(30)18-35-24-9-4-3-8-23(24)34-2/h3-9,11,15-16,22H,10,12-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyQGOMVFOJQIXNCT-JOCHJYFZSA-N
XLogP4.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide with MolForge

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Related Compounds

N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 93168094
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93169587
3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98423768
4-fluoro-N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46012280
3-methoxy-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 46011002
N-(2-methoxyethyl)-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93167904
3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 93167729
N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 93168121
N-(2-methoxyethyl)-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 46010903
N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 46010980
N-(2-methoxyethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93167545
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 98403795

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93167927) is 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is QGOMVFOJQIXNCT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29FN2O5S/c1-33-14-13-29(27(32)19-6-5-7-20(28)16-19)17-26(31)30-12-10-25-21(11-15-36-25)22(30)18-35-24-9-4-3-8-23(24)34-2/h3-9,11,15-16,22H,10,12-14,17-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 512.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93167927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).