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

C23H30N2O3S — CID 98631100

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

2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98631100) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98631100
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](C)O
• InChI: InChI=1S/C23H30N2O3S/c1-4-10-24(14-18(3)26)15-23(27)25-11-8-22-20(9-12-29-22)21(25)16-28-19-7-5-6-17(2)13-19/h4-7,9,12-13,18,21,26H,1,8,10-11,14-16H2,2-3H3/t18-,21-/m0/s1
• InChIKey: DDTIEJANHSULAI-RXVVDRJESA-N
• XLogP: 3.43
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98631100) is 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](C)O.

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

The InChIKey is DDTIEJANHSULAI-RXVVDRJESA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-10-24(14-18(3)26)15-23(27)25-11-8-22-20(9-12-29-22)21(25)16-28-19-7-5-6-17(2)13-19/h4-7,9,12-13,18,21,26H,1,8,10-11,14-16H2,2-3H3/t18-,21-/m0/s1.

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

2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 414.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxypropyl]-prop-2-enylamino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98631100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).