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

C29H33FN2O4S — CID 93167040

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

4-fluoro-N-(2-methoxyethyl)-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 93167040) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-fluoro-N-(2-methoxyethyl)-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: 4-fluoro-N-(2-methoxyethyl)-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: 93167040
• Molecular Formula: C29H33FN2O4S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-fluoro-N-(2-methoxyethyl)-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: COCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H33FN2O4S/c1-20(2)21-6-10-24(11-7-21)36-19-26-25-13-17-37-27(25)12-14-32(26)28(33)18-31(15-16-35-3)29(34)22-4-8-23(30)9-5-22/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3/t26-/m0/s1
• InChIKey: VCWKVXRJORRJPJ-SANMLTNESA-N
• XLogP: 5.30
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methoxyethyl)-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 4-fluoro-N-(2-methoxyethyl)-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 93167040) is 4-fluoro-N-(2-methoxyethyl)-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 4-fluoro-N-(2-methoxyethyl)-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 4-fluoro-N-(2-methoxyethyl)-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 COCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-(2-methoxyethyl)-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 VCWKVXRJORRJPJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-20(2)21-6-10-24(11-7-21)36-19-26-25-13-17-37-27(25)12-14-32(26)28(33)18-31(15-16-35-3)29(34)22-4-8-23(30)9-5-22/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3/t26-/m0/s1.

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

4-fluoro-N-(2-methoxyethyl)-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 524.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-(2-methoxyethyl)-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 93167040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).