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

C25H35FN2O3S — CID 93220804

About 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

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 (PubChem CID 93220804) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 93220804
• Molecular Formula: C25H35FN2O3S
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.24
• IUPAC Name: 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
• SMILES: CC[C@@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1
• InChI: InChI=1S/C25H35FN2O3S/c1-4-20(29)15-27(11-8-18(2)3)16-25(30)28-12-9-24-22(10-13-32-24)23(28)17-31-21-7-5-6-19(26)14-21/h5-7,10,13-14,18,20,23,29H,4,8-9,11-12,15-17H2,1-3H3/t20-,23+/m1/s1
• InChIKey: IYPMEVAZYMZVCI-OFNKIYASSA-N
• XLogP: 4.51
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[(2R)-2-hydroxybutyl]-(3-methylbutyl)amino]ethanone?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1.

What is the InChIKey of 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?

The InChIKey is IYPMEVAZYMZVCI-OFNKIYASSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-4-20(29)15-27(11-8-18(2)3)16-25(30)28-12-9-24-22(10-13-32-24)23(28)17-31-21-7-5-6-19(26)14-21/h5-7,10,13-14,18,20,23,29H,4,8-9,11-12,15-17H2,1-3H3/t20-,23+/m1/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-[[(2R)-2-hydroxybutyl]-(3-methylbutyl)amino]ethanone?

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 has a molecular weight of 462.63 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[(2R)-2-hydroxybutyl]-(3-methylbutyl)amino]ethanone is sourced from PubChem (CID 93220804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).