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

C26H34N2O4S — CID 93221005

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

2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93221005) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93221005
• Molecular Formula: C26H34N2O4S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1
• InChI: InChI=1S/C26H34N2O4S/c1-4-6-7-20(29)17-27(14-5-2)18-26(30)28-15-12-25-23(13-16-33-25)24(28)19-32-22-10-8-21(31-3)9-11-22/h4-5,8-11,13,16,20,24,29H,1-2,6-7,12,14-15,17-19H2,3H3/t20-,24-/m1/s1
• InChIKey: LYMJNRPXEXDWER-HYBUGGRVSA-N
• XLogP: 4.08
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	4.08
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-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93221005) is 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1.

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

The InChIKey is LYMJNRPXEXDWER-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-4-6-7-20(29)17-27(14-5-2)18-26(30)28-15-12-25-23(13-16-33-25)24(28)19-32-22-10-8-21(31-3)9-11-22/h4-5,8-11,13,16,20,24,29H,1-2,6-7,12,14-15,17-19H2,3H3/t20-,24-/m1/s1.

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

2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 470.64 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxyhex-5-enyl]-prop-2-enylamino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).