1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone

C28H33FN2O3S — CID 46027086

IUPAC1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H33FN2O3S/c1-20(2)30(17-23(32)16-21-6-4-3-5-7-21)18-28(33)31-14-12-27-25(13-15-35-27)26(31)19-34-24-10-8-22(29)9-11-24/h3-11,13,15,20,23,26,32H,12,14,16-19H2,1-2H3
InChIKeyWLYHIYICMQQRGF-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.71
Rot. Bonds10

About 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone

1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone (PubChem CID 46027086) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone
PubChem CID46027086
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC Name1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H33FN2O3S/c1-20(2)30(17-23(32)16-21-6-4-3-5-7-21)18-28(33)31-14-12-27-25(13-15-35-27)26(31)19-34-24-10-8-22(29)9-11-24/h3-11,13,15,20,23,26,32H,12,14,16-19H2,1-2H3
InChIKeyWLYHIYICMQQRGF-UHFFFAOYSA-N
XLogP4.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone (CID 46027086) is 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone is CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC(O)Cc1ccccc1.
What is the InChIKey of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone?
The InChIKey is WLYHIYICMQQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-20(2)30(17-23(32)16-21-6-4-3-5-7-21)18-28(33)31-14-12-27-25(13-15-35-27)26(31)19-34-24-10-8-22(29)9-11-24/h3-11,13,15,20,23,26,32H,12,14,16-19H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone?
1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone has a molecular weight of 496.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-propan-2-ylamino]ethanone is sourced from PubChem (CID 46027086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).