1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone

C27H33FN2O5S — CID 93220841

About 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone (PubChem CID 93220841) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone
• PubChem CID: 93220841
• Molecular Formula: C27H33FN2O5S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone
• SMILES: CC(C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCc1ccco1
• InChI: InChI=1S/C27H33FN2O5S/c1-19(2)29(14-21(31)16-33-17-23-4-3-12-34-23)15-27(32)30-11-9-26-24(10-13-36-26)25(30)18-35-22-7-5-20(28)6-8-22/h3-8,10,12-13,19,21,25,31H,9,11,14-18H2,1-2H3/t21-,25+/m1/s1
• InChIKey: GKBQNCWOXQEVFM-BWKNWUBXSA-N
• XLogP: 4.27
• TPSA: 75.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone?

The IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone (CID 93220841) is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone.

What is the SMILES notation for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone?

The canonical SMILES for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone is CC(C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCc1ccco1.

What is the InChIKey of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone?

The InChIKey is GKBQNCWOXQEVFM-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-19(2)29(14-21(31)16-33-17-23-4-3-12-34-23)15-27(32)30-11-9-26-24(10-13-36-26)25(30)18-35-22-7-5-20(28)6-8-22/h3-8,10,12-13,19,21,25,31H,9,11,14-18H2,1-2H3/t21-,25+/m1/s1.

What are the key properties of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone?

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone has a molecular weight of 516.64 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-propan-2-ylamino]ethanone is sourced from PubChem (CID 93220841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).