1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone

About 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone (PubChem CID 93220581) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone.

Molecular Properties

Compound Name	1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone
PubChem CID	93220581
Molecular Formula	C26H36N2O4S
Molecular Weight	472.65 g/mol
Exact Mass	472.24
IUPAC Name	1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone
SMILES	C=CCOC[C@@H](O)CN(CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C
InChI	InChI=1S/C26H36N2O4S/c1-5-12-31-17-21(29)15-27(6-2)16-26(30)28-11-9-25-22(10-13-33-25)23(28)18-32-24-8-7-19(3)14-20(24)4/h5,7-8,10,13-14,21,23,29H,1,6,9,11-12,15-18H2,2-4H3/t21-,23-/m0/s1
InChIKey	RPUMMOLSPRVFPR-GMAHTHKFSA-N
XLogP	3.76
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone (CID 93220581) is 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone.

What is the SMILES notation for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone?

The canonical SMILES for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone is C=CCOC[C@@H](O)CN(CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C.

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

The InChIKey is RPUMMOLSPRVFPR-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-5-12-31-17-21(29)15-27(6-2)16-26(30)28-11-9-25-22(10-13-33-25)23(28)18-32-24-8-7-19(3)14-20(24)4/h5,7-8,10,13-14,21,23,29H,1,6,9,11-12,15-18H2,2-4H3/t21-,23-/m0/s1.

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

1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone has a molecular weight of 472.65 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[ethyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]amino]ethanone is sourced from PubChem (CID 93220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).