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

C24H31FN2O4S — CID 93220760

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

2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220760) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220760
• Molecular Formula: C24H31FN2O4S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C1CC1
• InChI: InChI=1S/C24H31FN2O4S/c1-2-30-15-19(28)13-26(18-6-7-18)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-5-3-4-17(25)12-20/h3-5,9,11-12,18-19,22,28H,2,6-8,10,13-16H2,1H3/t19-,22-/m0/s1
• InChIKey: UFFAMZRKKMROFX-UGKGYDQZSA-N
• XLogP: 3.25
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220760) is 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C1CC1.

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

The InChIKey is UFFAMZRKKMROFX-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-2-30-15-19(28)13-26(18-6-7-18)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-5-3-4-17(25)12-20/h3-5,9,11-12,18-19,22,28H,2,6-8,10,13-16H2,1H3/t19-,22-/m0/s1.

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

2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 462.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2S)-3-ethoxy-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).