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

C24H32N2O5S — CID 129420892

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129420892) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129420892
• Molecular Formula: C24H32N2O5S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C1CC1
• InChI: InChI=1S/C24H32N2O5S/c1-29-15-18(27)13-25(17-3-4-17)14-24(28)26-11-9-23-21(10-12-32-23)22(26)16-31-20-7-5-19(30-2)6-8-20/h5-8,10,12,17-18,22,27H,3-4,9,11,13-16H2,1-2H3/t18-,22+/m0/s1
• InChIKey: FKRYEOOBZZZMIE-PGRDOPGGSA-N
• XLogP: 2.73
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129420892) is 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)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-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C1CC1.

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

The InChIKey is FKRYEOOBZZZMIE-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-29-15-18(27)13-25(17-3-4-17)14-24(28)26-11-9-23-21(10-12-32-23)22(26)16-31-20-7-5-19(30-2)6-8-20/h5-8,10,12,17-18,22,27H,3-4,9,11,13-16H2,1-2H3/t18-,22+/m0/s1.

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.60 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2S)-2-hydroxy-3-methoxypropyl]amino]-1-[(4S)-4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129420892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).