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

C26H36N2O4S — CID 93220726

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

2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220726) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220726
• Molecular Formula: C26H36N2O4S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C26H36N2O4S/c1-5-13-31-17-21(29)15-27(19(2)3)16-26(30)28-12-10-25-23(11-14-33-25)24(28)18-32-22-8-6-20(4)7-9-22/h5-9,11,14,19,21,24,29H,1,10,12-13,15-18H2,2-4H3/t21-,24-/m0/s1
• InChIKey: XBUFHCXWEAQOMU-URXFXBBRSA-N
• XLogP: 3.84
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220726) is 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C.

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

The InChIKey is XBUFHCXWEAQOMU-URXFXBBRSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-5-13-31-17-21(29)15-27(19(2)3)16-26(30)28-12-10-25-23(11-14-33-25)24(28)18-32-22-8-6-20(4)7-9-22/h5-9,11,14,19,21,24,29H,1,10,12-13,15-18H2,2-4H3/t21-,24-/m0/s1.

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

2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 472.65 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).