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

C26H26F2N2O3S — CID 93170249

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

3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 93170249) has the molecular formula C26H26F2N2O3S and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 93170249
• Molecular Formula: C26H26F2N2O3S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.16
• IUPAC Name: 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H26F2N2O3S/c1-2-11-29(26(32)18-5-3-6-19(27)14-18)16-25(31)30-12-9-24-22(10-13-34-24)23(30)17-33-21-8-4-7-20(28)15-21/h3-8,10,13-15,23H,2,9,11-12,16-17H2,1H3/t23-/m1/s1
• InChIKey: GPGYPQHSDLWMSG-HSZRJFAPSA-N
• XLogP: 5.08
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide (CID 93170249) is 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1cccc(F)c1.

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

The InChIKey is GPGYPQHSDLWMSG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26F2N2O3S/c1-2-11-29(26(32)18-5-3-6-19(27)14-18)16-25(31)30-12-9-24-22(10-13-34-24)23(30)17-33-21-8-4-7-20(28)15-21/h3-8,10,13-15,23H,2,9,11-12,16-17H2,1H3/t23-/m1/s1.

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

3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 484.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 93170249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).