N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide

C21H23FN2O3S — CID 93170984

About N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide (PubChem CID 93170984) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide
• PubChem CID: 93170984
• Molecular Formula: C21H23FN2O3S
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.14
• IUPAC Name: N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)=O
• InChI: InChI=1S/C21H23FN2O3S/c1-3-10-23(15(2)25)13-21(26)24-11-8-20-18(9-12-28-20)19(24)14-27-17-6-4-16(22)5-7-17/h3-7,9,12,19H,1,8,10-11,13-14H2,2H3/t19-/m0/s1
• InChIKey: YBRWELOBCPJPIM-IBGZPJMESA-N
• XLogP: 3.43
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	3.43
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-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide?

The IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide (CID 93170984) is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)=O.

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

The InChIKey is YBRWELOBCPJPIM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-3-10-23(15(2)25)13-21(26)24-11-8-20-18(9-12-28-20)19(24)14-27-17-6-4-16(22)5-7-17/h3-7,9,12,19H,1,8,10-11,13-14H2,2H3/t19-/m0/s1.

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

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide has a molecular weight of 402.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 93170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).