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

C28H31FN2O3S — CID 93170135

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93170135) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 93170135
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccccc1C
• InChI: InChI=1S/C28H31FN2O3S/c1-4-20(3)31(28(33)23-11-6-5-8-19(23)2)17-27(32)30-14-12-26-24(13-15-35-26)25(30)18-34-22-10-7-9-21(29)16-22/h5-11,13,15-16,20,25H,4,12,14,17-18H2,1-3H3/t20-,25+/m0/s1
• InChIKey: YWOQWMYDBXHVOI-NBGIEHNGSA-N
• XLogP: 5.64
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.64
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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (CID 93170135) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccccc1C.

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

The InChIKey is YWOQWMYDBXHVOI-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-4-20(3)31(28(33)23-11-6-5-8-19(23)2)17-27(32)30-14-12-26-24(13-15-35-26)25(30)18-34-22-10-7-9-21(29)16-22/h5-11,13,15-16,20,25H,4,12,14,17-18H2,1-3H3/t20-,25+/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 494.63 g/mol, XLogP of 5.64, 8 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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93170135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).