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

C26H34N2O5S — CID 93220240

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

2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220240) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)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]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220240
• Molecular Formula: C26H34N2O5S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1
• InChI: InChI=1S/C26H34N2O5S/c1-4-11-27(16-20(29)18-32-13-5-2)17-26(30)28-12-9-25-23(10-14-34-25)24(28)19-33-22-8-6-7-21(15-22)31-3/h4-8,10,14-15,20,24,29H,1-2,9,11-13,16-19H2,3H3/t20-,24+/m0/s1
• InChIKey: GROOTZDAIBCIKL-GBXCKJPGSA-N
• XLogP: 3.31
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)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]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220240) is 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)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]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)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]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1.

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

The InChIKey is GROOTZDAIBCIKL-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-4-11-27(16-20(29)18-32-13-5-2)17-26(30)28-12-9-25-23(10-14-34-25)24(28)19-33-22-8-6-7-21(15-22)31-3/h4-8,10,14-15,20,24,29H,1-2,9,11-13,16-19H2,3H3/t20-,24+/m0/s1.

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

2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 486.63 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).