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

C28H28F2N2O4S — CID 93170825

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

2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93170825) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93170825
• Molecular Formula: C28H28F2N2O4S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(c1ccccc1F)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H]1CCCO1
• InChI: InChI=1S/C28H28F2N2O4S/c29-19-7-9-20(10-8-19)36-18-25-23-12-15-37-26(23)11-13-32(25)27(33)17-31(16-21-4-3-14-35-21)28(34)22-5-1-2-6-24(22)30/h1-2,5-10,12,15,21,25H,3-4,11,13-14,16-18H2/t21-,25-/m1/s1
• InChIKey: XUWXATFSJAOLSB-PXDATVDWSA-N
• XLogP: 4.85
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93170825) is 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(c1ccccc1F)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H]1CCCO1.

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

The InChIKey is XUWXATFSJAOLSB-PXDATVDWSA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c29-19-7-9-20(10-8-19)36-18-25-23-12-15-37-26(23)11-13-32(25)27(33)17-31(16-21-4-3-14-35-21)28(34)22-5-1-2-6-24(22)30/h1-2,5-10,12,15,21,25H,3-4,11,13-14,16-18H2/t21-,25-/m1/s1.

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

2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 526.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93170825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).