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

C24H32N2O4S — CID 129421357

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

2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129421357) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129421357
• Molecular Formula: C24H32N2O4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.21
• IUPAC Name: 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H32N2O4S/c1-29-16-19(27)14-25(13-18-7-8-18)15-24(28)26-11-9-23-21(10-12-31-23)22(26)17-30-20-5-3-2-4-6-20/h2-6,10,12,18-19,22,27H,7-9,11,13-17H2,1H3/t19-,22-/m1/s1
• InChIKey: YEMPDFJQTXLDKH-DENIHFKCSA-N
• XLogP: 2.97
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129421357) is 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1.

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

The InChIKey is YEMPDFJQTXLDKH-DENIHFKCSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-29-16-19(27)14-25(13-18-7-8-18)15-24(28)26-11-9-23-21(10-12-31-23)22(26)17-30-20-5-3-2-4-6-20/h2-6,10,12,18-19,22,27H,7-9,11,13-17H2,1H3/t19-,22-/m1/s1.

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

2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-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 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129421357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).