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

C29H33FN2O3S — CID 93170897

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

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide (PubChem CID 93170897) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide
• PubChem CID: 93170897
• Molecular Formula: C29H33FN2O3S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H33FN2O3S/c1-3-21(2)18-31(28(33)17-22-7-5-4-6-8-22)19-29(34)32-15-13-27-25(14-16-36-27)26(32)20-35-24-11-9-23(30)10-12-24/h4-12,14,16,21,26H,3,13,15,17-20H2,1-2H3/t21-,26+/m0/s1
• InChIKey: YSZCTVSOSRLTLK-HFZDXXHNSA-N
• XLogP: 5.51
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide (CID 93170897) is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1.

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

The InChIKey is YSZCTVSOSRLTLK-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-3-21(2)18-31(28(33)17-22-7-5-4-6-8-22)19-29(34)32-15-13-27-25(14-16-36-27)26(32)20-35-24-11-9-23(30)10-12-24/h4-12,14,16,21,26H,3,13,15,17-20H2,1-2H3/t21-,26+/m0/s1.

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

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide has a molecular weight of 508.66 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide is sourced from PubChem (CID 93170897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).