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

C28H24F2N2O4S — CID 93170054

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

3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 93170054) has the molecular formula C28H24F2N2O4S and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 93170054
• Molecular Formula: C28H24F2N2O4S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.14
• IUPAC Name: 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(c1cccc(F)c1)N(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1
• InChI: InChI=1S/C28H24F2N2O4S/c29-20-5-1-4-19(14-20)28(34)31(16-23-8-3-12-35-23)17-27(33)32-11-9-26-24(10-13-37-26)25(32)18-36-22-7-2-6-21(30)15-22/h1-8,10,12-15,25H,9,11,16-18H2/t25-/m0/s1
• InChIKey: PZSYUDDVFIZZLN-VWLOTQADSA-N
• XLogP: 5.47
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (CID 93170054) is 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is O=C(c1cccc(F)c1)N(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1.

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

The InChIKey is PZSYUDDVFIZZLN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24F2N2O4S/c29-20-5-1-4-19(14-20)28(34)31(16-23-8-3-12-35-23)17-27(33)32-11-9-26-24(10-13-37-26)25(32)18-36-22-7-2-6-21(30)15-22/h1-8,10,12-15,25H,9,11,16-18H2/t25-/m0/s1.

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

3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 522.57 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 93170054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).