N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide

C23H28N2O3S — CID 93171335

About N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide

N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide (PubChem CID 93171335) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
• PubChem CID: 93171335
• Molecular Formula: C23H28N2O3S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.18
• IUPAC Name: N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)CC
• InChI: InChI=1S/C23H28N2O3S/c1-4-12-24(22(26)5-2)15-23(27)25-13-10-21-18(11-14-29-21)19(25)16-28-20-9-7-6-8-17(20)3/h4,6-9,11,14,19H,1,5,10,12-13,15-16H2,2-3H3/t19-/m1/s1
• InChIKey: XHFCUPIXHJOUNG-LJQANCHMSA-N
• XLogP: 3.99
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?

The IUPAC name of N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide (CID 93171335) is N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide.

What is the SMILES notation for N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?

The canonical SMILES for N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)CC.

What is the InChIKey of N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?

The InChIKey is XHFCUPIXHJOUNG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-12-24(22(26)5-2)15-23(27)25-13-10-21-18(11-14-29-21)19(25)16-28-20-9-7-6-8-17(20)3/h4,6-9,11,14,19H,1,5,10,12-13,15-16H2,2-3H3/t19-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?

N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide has a molecular weight of 412.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 93171335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).