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

C23H31FN2O4S — CID 93220785

IUPAC1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC
InChIInChI=1S/C23H31FN2O4S/c1-3-9-25(13-18(27)15-29-2)14-23(28)26-10-7-22-20(8-11-31-22)21(26)16-30-19-6-4-5-17(24)12-19/h4-6,8,11-12,18,21,27H,3,7,9-10,13-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyLJHFGSSGQUYKDI-RXVVDRJESA-N
MW450.58 g/mol
LogP3.11
Rot. Bonds11

About 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

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 (PubChem CID 93220785) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
PubChem CID93220785
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC
InChIInChI=1S/C23H31FN2O4S/c1-3-9-25(13-18(27)15-29-2)14-23(28)26-10-7-22-20(8-11-31-22)21(26)16-30-19-6-4-5-17(24)12-19/h4-6,8,11-12,18,21,27H,3,7,9-10,13-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyLJHFGSSGQUYKDI-RXVVDRJESA-N
XLogP3.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]ethanone
CID 93220763
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-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]ethanone
CID 46027035
1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxypentyl]-(3-methylbutyl)amino]ethanone
CID 129422855
1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxybutyl]-(3-methylbutyl)amino]ethanone
CID 93220804
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
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-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129423384
1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
CID 99729082
2-[(2-hydroxy-3-phenylpropyl)-propylamino]-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843389
2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99729093
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC.
What is the InChIKey of 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?
The InChIKey is LJHFGSSGQUYKDI-RXVVDRJESA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-3-9-25(13-18(27)15-29-2)14-23(28)26-10-7-22-20(8-11-31-22)21(26)16-30-19-6-4-5-17(24)12-19/h4-6,8,11-12,18,21,27H,3,7,9-10,13-16H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.58 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).