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

C25H36N2O4S — CID 93221085

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

2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93221085) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93221085
• Molecular Formula: C25H36N2O4S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O
• InChI: InChI=1S/C25H36N2O4S/c1-6-12-26(18(2)25(3,4)29)16-24(28)27-13-10-23-21(11-14-32-23)22(27)17-31-20-9-7-8-19(15-20)30-5/h7-9,11,14-15,18,22,29H,6,10,12-13,16-17H2,1-5H3/t18-,22-/m0/s1
• InChIKey: HGWLTWCWVLWPHR-AVRDEDQJSA-N
• XLogP: 4.13
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93221085) is 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O.

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

The InChIKey is HGWLTWCWVLWPHR-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-6-12-26(18(2)25(3,4)29)16-24(28)27-13-10-23-21(11-14-32-23)22(27)17-31-20-9-7-8-19(15-20)30-5/h7-9,11,14-15,18,22,29H,6,10,12-13,16-17H2,1-5H3/t18-,22-/m0/s1.

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

2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.64 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]-propylamino]-1-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93221085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).