1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone

C23H31ClN2O4S — CID 129423179

About 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone

1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone (PubChem CID 129423179) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone
• PubChem CID: 129423179
• Molecular Formula: C23H31ClN2O4S
• Molecular Weight: 467.03 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone
• SMILES: COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C23H31ClN2O4S/c1-16(2)25(12-18(27)14-29-3)13-23(28)26-10-8-22-20(9-11-31-22)21(26)15-30-19-6-4-17(24)5-7-19/h4-7,9,11,16,18,21,27H,8,10,12-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: REJLJNWXAGPBGD-WIYYLYMNSA-N
• XLogP: 3.62
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.03
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone (CID 129423179) is 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone.

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

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

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

The InChIKey is REJLJNWXAGPBGD-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-16(2)25(12-18(27)14-29-3)13-23(28)26-10-8-22-20(9-11-31-22)21(26)15-30-19-6-4-17(24)5-7-19/h4-7,9,11,16,18,21,27H,8,10,12-15H2,1-3H3/t18-,21-/m1/s1.

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

1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone has a molecular weight of 467.03 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone is sourced from PubChem (CID 129423179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).