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

C24H32N2O5S — CID 99729093

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

2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99729093) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-methoxypropyl]-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-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 99729093
• Molecular Formula: C24H32N2O5S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC
• InChI: InChI=1S/C24H32N2O5S/c1-4-10-25(14-18(27)16-29-2)15-24(28)26-11-8-23-21(9-12-32-23)22(26)17-31-20-7-5-6-19(13-20)30-3/h4-7,9,12-13,18,22,27H,1,8,10-11,14-17H2,2-3H3/t18-,22-/m1/s1
• InChIKey: PPKQUPLSCGXPOW-XMSQKQJNSA-N
• XLogP: 2.76
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4S)-4-[(3-methoxyphenoxy)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-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99729093) is 2-[[(2R)-2-hydroxy-3-methoxypropyl]-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-[[(2R)-2-hydroxy-3-methoxypropyl]-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-[[(2R)-2-hydroxy-3-methoxypropyl]-prop-2-enylamino]-1-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC.

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

The InChIKey is PPKQUPLSCGXPOW-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-10-25(14-18(27)16-29-2)15-24(28)26-11-8-23-21(9-12-32-23)22(26)17-31-20-7-5-6-19(13-20)30-3/h4-7,9,12-13,18,22,27H,1,8,10-11,14-17H2,2-3H3/t18-,22-/m1/s1.

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

2-[[(2R)-2-hydroxy-3-methoxypropyl]-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 460.60 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-3-methoxypropyl]-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 99729093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).