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]acetamide

C22H27FN2O3S — CID 93169652

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]acetamide

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]acetamide (PubChem CID 93169652) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 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]acetamide.

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]acetamide
• PubChem CID: 93169652
• Molecular Formula: C22H27FN2O3S
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.17
• 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]acetamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(C)=O
• InChI: InChI=1S/C22H27FN2O3S/c1-4-15(2)25(16(3)26)13-22(27)24-11-9-21-17(10-12-29-21)19(24)14-28-20-8-6-5-7-18(20)23/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: XKIJOXATSKQTPY-BEFAXECRSA-N
• XLogP: 4.04
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	4.04
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]acetamide?

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]acetamide (CID 93169652) 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]acetamide.

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]acetamide?

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]acetamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(C)=O.

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]acetamide?

The InChIKey is XKIJOXATSKQTPY-BEFAXECRSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-4-15(2)25(16(3)26)13-22(27)24-11-9-21-17(10-12-29-21)19(24)14-28-20-8-6-5-7-18(20)23/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3/t15-,19+/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]acetamide?

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]acetamide has a molecular weight of 418.53 g/mol, XLogP of 4.04, 7 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]acetamide is sourced from PubChem (CID 93169652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).