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

C23H29FN2O3S — CID 93169670

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (PubChem CID 93169670) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
• PubChem CID: 93169670
• Molecular Formula: C23H29FN2O3S
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.19
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
• SMILES: CCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)[C@H](C)CC
• InChI: InChI=1S/C23H29FN2O3S/c1-4-16(3)26(22(27)5-2)14-23(28)25-12-10-21-17(11-13-30-21)19(25)15-29-20-9-7-6-8-18(20)24/h6-9,11,13,16,19H,4-5,10,12,14-15H2,1-3H3/t16-,19-/m1/s1
• InChIKey: YEMMKCRWRQJHAR-VQIMIIECSA-N
• XLogP: 4.43
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	4.43
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-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (CID 93169670) is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.

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

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

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

The InChIKey is YEMMKCRWRQJHAR-VQIMIIECSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-4-16(3)26(22(27)5-2)14-23(28)25-12-10-21-17(11-13-30-21)19(25)15-29-20-9-7-6-8-18(20)24/h6-9,11,13,16,19H,4-5,10,12,14-15H2,1-3H3/t16-,19-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide has a molecular weight of 432.56 g/mol, XLogP of 4.43, 8 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-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 93169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).