2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C26H32N2O5S — CID 98631528

About 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98631528) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98631528
• Molecular Formula: C26H32N2O5S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1
• InChI: InChI=1S/C26H32N2O5S/c1-19-5-3-6-21(13-19)33-18-24-23-9-12-34-25(23)8-10-28(24)26(30)16-27(14-20(29)17-31-2)15-22-7-4-11-32-22/h3-7,9,11-13,20,24,29H,8,10,14-18H2,1-2H3/t20-,24+/m1/s1
• InChIKey: QBNRUCQVJVDCQW-YKSBVNFPSA-N
• XLogP: 3.66
• TPSA: 75.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98631528) is 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-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-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1.

What is the InChIKey of 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is QBNRUCQVJVDCQW-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-19-5-3-6-21(13-19)33-18-24-23-9-12-34-25(23)8-10-28(24)26(30)16-27(14-20(29)17-31-2)15-22-7-4-11-32-22/h3-7,9,11-13,20,24,29H,8,10,14-18H2,1-2H3/t20-,24+/m1/s1.

What are the key properties of 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 484.62 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[furan-2-ylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98631528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).