1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone

C29H35FN2O4S — CID 93220861

IUPAC1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C29H35FN2O4S/c1-2-14-31(17-24(33)20-35-19-22-6-4-3-5-7-22)18-29(34)32-15-12-28-26(13-16-37-28)27(32)21-36-25-10-8-23(30)9-11-25/h3-11,13,16,24,27,33H,2,12,14-15,17-21H2,1H3/t24-,27-/m0/s1
InChIKeyRKMHCIPKZJZKMJ-IGKIAQTJSA-N
MW526.67 g/mol
LogP4.68
Rot. Bonds13

About 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone (PubChem CID 93220861) has the molecular formula C29H35FN2O4S and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
PubChem CID93220861
Molecular FormulaC29H35FN2O4S
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC Name1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C29H35FN2O4S/c1-2-14-31(17-24(33)20-35-19-22-6-4-3-5-7-22)18-29(34)32-15-12-28-26(13-16-37-28)27(32)21-36-25-10-8-23(30)9-11-25/h3-11,13,16,24,27,33H,2,12,14-15,17-21H2,1H3/t24-,27-/m0/s1
InChIKeyRKMHCIPKZJZKMJ-IGKIAQTJSA-N
XLogP4.68
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone
CID 93220771
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]ethanone
CID 98631429
1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]ethanone
CID 93220880
2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]-1-[(4S)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98631186
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone
CID 99731486
2-[ethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]-1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843338
2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843333
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]ethanone
CID 99731288
2-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730356
1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
CID 93220785
2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027153
2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129421093

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone?
The IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone (CID 93220861) is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone.
What is the SMILES notation for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone?
The canonical SMILES for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccccc1.
What is the InChIKey of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone?
The InChIKey is RKMHCIPKZJZKMJ-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H35FN2O4S/c1-2-14-31(17-24(33)20-35-19-22-6-4-3-5-7-22)18-29(34)32-15-12-28-26(13-16-37-28)27(32)21-36-25-10-8-23(30)9-11-25/h3-11,13,16,24,27,33H,2,12,14-15,17-21H2,1H3/t24-,27-/m0/s1.
What are the key properties of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone?
1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone has a molecular weight of 526.67 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-propylamino]ethanone is sourced from PubChem (CID 93220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).