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

C30H35FN2O3S — CID 93167162

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

N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93167162) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 93167162
• Molecular Formula: C30H35FN2O3S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H35FN2O3S/c1-5-21(4)33(30(35)24-8-6-7-9-26(24)31)18-29(34)32-16-14-28-25(15-17-37-28)27(32)19-36-23-12-10-22(11-13-23)20(2)3/h6-13,15,17,20-21,27H,5,14,16,18-19H2,1-4H3/t21-,27+/m0/s1
• InChIKey: IEXRYBABTIGERP-KDYSTLNUSA-N
• XLogP: 6.46
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93167162) is N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-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 N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1F.

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

The InChIKey is IEXRYBABTIGERP-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-5-21(4)33(30(35)24-8-6-7-9-26(24)31)18-29(34)32-16-14-28-25(15-17-37-28)27(32)19-36-23-12-10-22(11-13-23)20(2)3/h6-13,15,17,20-21,27H,5,14,16,18-19H2,1-4H3/t21-,27+/m0/s1.

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

N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 522.69 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93167162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).