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

C25H33FN2O3S — CID 93169667

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide (PubChem CID 93169667) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 93169667
• Molecular Formula: C25H33FN2O3S
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.22
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)CC(C)C
• InChI: InChI=1S/C25H33FN2O3S/c1-5-18(4)28(24(29)14-17(2)3)15-25(30)27-12-10-23-19(11-13-32-23)21(27)16-31-22-9-7-6-8-20(22)26/h6-9,11,13,17-18,21H,5,10,12,14-16H2,1-4H3/t18-,21+/m0/s1
• InChIKey: CQPOMHCIJQWJFB-GHTZIAJQSA-N
• XLogP: 5.07
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide (CID 93169667) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide.

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

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

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

The InChIKey is CQPOMHCIJQWJFB-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-5-18(4)28(24(29)14-17(2)3)15-25(30)27-12-10-23-19(11-13-32-23)21(27)16-31-22-9-7-6-8-20(22)26/h6-9,11,13,17-18,21H,5,10,12,14-16H2,1-4H3/t18-,21+/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 460.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 93169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).