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

C25H36N2O4S — CID 99730346

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

2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99730346) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 99730346
• Molecular Formula: C25H36N2O4S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCC
• InChI: InChI=1S/C25H36N2O4S/c1-4-12-26(15-20(28)17-30-5-2)16-25(29)27-13-10-24-21(11-14-32-24)22(27)18-31-23-9-7-6-8-19(23)3/h6-9,11,14,20,22,28H,4-5,10,12-13,15-18H2,1-3H3/t20-,22-/m1/s1
• InChIKey: DXUYJOQAAKCDIC-IFMALSPDSA-N
• XLogP: 3.67
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99730346) is 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCC.

What is the InChIKey of 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is DXUYJOQAAKCDIC-IFMALSPDSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-4-12-26(15-20(28)17-30-5-2)16-25(29)27-13-10-24-21(11-14-32-24)22(27)18-31-23-9-7-6-8-19(23)3/h6-9,11,14,20,22,28H,4-5,10,12-13,15-18H2,1-3H3/t20-,22-/m1/s1.

What are the key properties of 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.64 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-ethoxy-2-hydroxypropyl]-propylamino]-1-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99730346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).