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

C26H25FN2O3S — CID 93170498

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

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 93170498) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 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: 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: 93170498
• Molecular Formula: C26H25FN2O3S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.16
• IUPAC Name: 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)c1ccccc1
• InChI: InChI=1S/C26H25FN2O3S/c1-2-13-28(26(31)19-7-4-3-5-8-19)17-25(30)29-14-11-24-22(12-15-33-24)23(29)18-32-21-10-6-9-20(27)16-21/h2-10,12,15-16,23H,1,11,13-14,17-18H2/t23-/m0/s1
• InChIKey: MFHYWADDPMJGFN-QHCPKHFHSA-N
• XLogP: 4.72
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	4.72
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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 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 93170498) is 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 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 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)c1ccccc1.

What is the InChIKey of 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 MFHYWADDPMJGFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-2-13-28(26(31)19-7-4-3-5-8-19)17-25(30)29-14-11-24-22(12-15-33-24)23(29)18-32-21-10-6-9-20(27)16-21/h2-10,12,15-16,23H,1,11,13-14,17-18H2/t23-/m0/s1.

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

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 464.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 93170498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).