N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide

C28H31FN2O3S — CID 93169684

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

N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 93169684) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• PubChem CID: 93169684
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(=O)Cc1ccccc1
• InChI: InChI=1S/C28H31FN2O3S/c1-3-20(2)31(27(32)17-21-9-5-4-6-10-21)18-28(33)30-15-13-26-22(14-16-35-26)24(30)19-34-25-12-8-7-11-23(25)29/h4-12,14,16,20,24H,3,13,15,17-19H2,1-2H3/t20-,24+/m1/s1
• InChIKey: AIAXFQGFRGWDJX-YKSBVNFPSA-N
• XLogP: 5.26
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (CID 93169684) is N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(=O)Cc1ccccc1.

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

The InChIKey is AIAXFQGFRGWDJX-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-3-20(2)31(27(32)17-21-9-5-4-6-10-21)18-28(33)30-15-13-26-22(14-16-35-26)24(30)19-34-25-12-8-7-11-23(25)29/h4-12,14,16,20,24H,3,13,15,17-19H2,1-2H3/t20-,24+/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 494.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 93169684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).