2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C25H36N2O4S — CID 129422684

About 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129422684) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129422684
• Molecular Formula: C25H36N2O4S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC
• InChI: InChI=1S/C25H36N2O4S/c1-5-26(14-20(28)16-30-4)15-25(29)27-12-10-24-22(11-13-32-24)23(27)17-31-21-8-6-19(7-9-21)18(2)3/h6-9,11,13,18,20,23,28H,5,10,12,14-17H2,1-4H3/t20-,23+/m0/s1
• InChIKey: FVRKSQDKSSGVFF-NZQKXSOJSA-N
• XLogP: 3.71
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129422684) is 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC.

What is the InChIKey of 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is FVRKSQDKSSGVFF-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-5-26(14-20(28)16-30-4)15-25(29)27-12-10-24-22(11-13-32-24)23(27)17-31-21-8-6-19(7-9-21)18(2)3/h6-9,11,13,18,20,23,28H,5,10,12,14-17H2,1-4H3/t20-,23+/m0/s1.

What are the key properties of 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.64 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129422684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).