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

C26H24F2N2O3S — CID 93170502

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

2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 93170502) has the molecular formula C26H24F2N2O3S and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• PubChem CID: 93170502
• Molecular Formula: C26H24F2N2O3S
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H24F2N2O3S/c1-2-12-29(26(32)20-8-3-4-9-22(20)28)16-25(31)30-13-10-24-21(11-14-34-24)23(30)17-33-19-7-5-6-18(27)15-19/h2-9,11,14-15,23H,1,10,12-13,16-17H2/t23-/m0/s1
• InChIKey: VCRDJMJFDWIFCR-QHCPKHFHSA-N
• XLogP: 4.86
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	4.86
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 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 93170502) is 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccccc1F.

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

The InChIKey is VCRDJMJFDWIFCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F2N2O3S/c1-2-12-29(26(32)20-8-3-4-9-22(20)28)16-25(31)30-13-10-24-21(11-14-34-24)23(30)17-33-19-7-5-6-18(27)15-19/h2-9,11,14-15,23H,1,10,12-13,16-17H2/t23-/m0/s1.

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

2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 482.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 93170502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).