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

C28H31FN2O3S — CID 93220789

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

2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220789) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220789
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: O=C(CN(CC1CC1)C[C@@H](O)c1ccccc1)N1CCc2sccc2[C@@H]1COc1cccc(F)c1
• InChI: InChI=1S/C28H31FN2O3S/c29-22-7-4-8-23(15-22)34-19-25-24-12-14-35-27(24)11-13-31(25)28(33)18-30(16-20-9-10-20)17-26(32)21-5-2-1-3-6-21/h1-8,12,14-15,20,25-26,32H,9-11,13,16-19H2/t25-,26+/m0/s1
• InChIKey: JWRVLCRQHWDRQV-IZZNHLLZSA-N
• XLogP: 4.84
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220789) is 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]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-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(CN(CC1CC1)C[C@@H](O)c1ccccc1)N1CCc2sccc2[C@@H]1COc1cccc(F)c1.

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

The InChIKey is JWRVLCRQHWDRQV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c29-22-7-4-8-23(15-22)34-19-25-24-12-14-35-27(24)11-13-31(25)28(33)18-30(16-20-9-10-20)17-26(32)21-5-2-1-3-6-21/h1-8,12,14-15,20,25-26,32H,9-11,13,16-19H2/t25-,26+/m0/s1.

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

2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 494.63 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2S)-2-hydroxy-2-phenylethyl]amino]-1-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).