2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C24H32N2O4S — CID 129422936

About 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129422936) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129422936
• Molecular Formula: C24H32N2O4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.21
• IUPAC Name: 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C24H32N2O4S/c1-18(27)14-25(15-20-8-5-12-29-20)16-24(28)26-11-9-23-21(10-13-31-23)22(26)17-30-19-6-3-2-4-7-19/h2-4,6-7,10,13,18,20,22,27H,5,8-9,11-12,14-17H2,1H3/t18-,20+,22-/m0/s1
• InChIKey: LNYOVEHWUXBACA-DWLFOUALSA-N
• XLogP: 3.11
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129422936) is 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C[C@H]1CCCO1.

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

The InChIKey is LNYOVEHWUXBACA-DWLFOUALSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18(27)14-25(15-20-8-5-12-29-20)16-24(28)26-11-9-23-21(10-13-31-23)22(26)17-30-19-6-3-2-4-7-19/h2-4,6-7,10,13,18,20,22,27H,5,8-9,11-12,14-17H2,1H3/t18-,20+,22-/m0/s1.

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

2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 444.60 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129422936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).