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

C28H34N2O3S — CID 93220711

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

2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220711) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220711
• Molecular Formula: C28H34N2O3S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C28H34N2O3S/c1-20(2)29(17-26(31)22-7-5-4-6-8-22)18-28(32)30-15-13-27-24(14-16-34-27)25(30)19-33-23-11-9-21(3)10-12-23/h4-12,14,16,20,25-26,31H,13,15,17-19H2,1-3H3/t25-,26+/m1/s1
• InChIKey: FTHUOKLLJSABJL-FTJBHMTQSA-N
• XLogP: 5.01
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220711) is 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)c2ccccc2)C(C)C)cc1.

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

The InChIKey is FTHUOKLLJSABJL-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-20(2)29(17-26(31)22-7-5-4-6-8-22)18-28(32)30-15-13-27-24(14-16-34-27)25(30)19-33-23-11-9-21(3)10-12-23/h4-12,14,16,20,25-26,31H,13,15,17-19H2,1-3H3/t25-,26+/m1/s1.

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

2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 478.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-2-phenylethyl]-propan-2-ylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).