2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C26H36N2O4S — CID 99728969

About 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99728969) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 99728969
• Molecular Formula: C26H36N2O4S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC
• InChI: InChI=1S/C26H36N2O4S/c1-5-12-27(15-21(29)17-31-4)16-26(30)28-13-10-25-23(11-14-33-25)24(28)18-32-22-8-6-20(7-9-22)19(2)3/h5-9,11,14,19,21,24,29H,1,10,12-13,15-18H2,2-4H3/t21-,24+/m1/s1
• InChIKey: OUCKCYMDPBWTIX-QPPBQGQZSA-N
• XLogP: 3.87
• 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	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99728969) is 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC.

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

The InChIKey is OUCKCYMDPBWTIX-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-5-12-27(15-21(29)17-31-4)16-26(30)28-13-10-25-23(11-14-33-25)24(28)18-32-22-8-6-20(7-9-22)19(2)3/h5-9,11,14,19,21,24,29H,1,10,12-13,15-18H2,2-4H3/t21-,24+/m1/s1.

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

2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 472.65 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99728969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).