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

C29H34N2O4S — CID 93220658

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220658) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220658
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COc2ccccc2)C2CC2)c1
• InChI: InChI=1S/C29H34N2O4S/c1-21-6-5-9-25(16-21)35-20-27-26-13-15-36-28(26)12-14-31(27)29(33)18-30(22-10-11-22)17-23(32)19-34-24-7-3-2-4-8-24/h2-9,13,15-16,22-23,27,32H,10-12,14,17-20H2,1H3/t23-,27-/m0/s1
• InChIKey: VFMHTKWLVLLOLE-HOFKKMOUSA-N
• XLogP: 4.47
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220658) is 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]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-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COc2ccccc2)C2CC2)c1.

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

The InChIKey is VFMHTKWLVLLOLE-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-21-6-5-9-25(16-21)35-20-27-26-13-15-36-28(26)12-14-31(27)29(33)18-30(22-10-11-22)17-23(32)19-34-24-7-3-2-4-8-24/h2-9,13,15-16,22-23,27,32H,10-12,14,17-20H2,1H3/t23-,27-/m0/s1.

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 506.67 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).