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

C31H35FN2O4S — CID 98423944

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

2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 98423944) has the molecular formula C31H35FN2O4S and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 98423944
• Molecular Formula: C31H35FN2O4S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CC(C)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C31H35FN2O4S/c1-21(2)22-9-11-23(12-10-22)38-20-28-26-14-17-39-29(26)13-15-34(28)30(35)19-33(18-24-6-5-16-37-24)31(36)25-7-3-4-8-27(25)32/h3-4,7-12,14,17,21,24,28H,5-6,13,15-16,18-20H2,1-2H3/t24-,28-/m0/s1
• InChIKey: KABGTEOBEFXSAB-CUBQBAPOSA-N
• XLogP: 5.84
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 98423944) is 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CC(C)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)cc1.

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

The InChIKey is KABGTEOBEFXSAB-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H35FN2O4S/c1-21(2)22-9-11-23(12-10-22)38-20-28-26-14-17-39-29(26)13-15-34(28)30(35)19-33(18-24-6-5-16-37-24)31(36)25-7-3-4-8-27(25)32/h3-4,7-12,14,17,21,24,28H,5-6,13,15-16,18-20H2,1-2H3/t24-,28-/m0/s1.

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

2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 550.70 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 98423944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).