N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C27H30N2O3S — CID 93168791

About N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93168791) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 93168791
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-3-20(2)29(27(31)21-10-6-4-7-11-21)18-26(30)28-16-14-25-23(15-17-33-25)24(28)19-32-22-12-8-5-9-13-22/h4-13,15,17,20,24H,3,14,16,18-19H2,1-2H3/t20-,24-/m0/s1
• InChIKey: BGCJKLZPGOZSCX-RDPSFJRHSA-N
• XLogP: 5.19
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.19
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-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93168791) is N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The InChIKey is BGCJKLZPGOZSCX-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-20(2)29(27(31)21-10-6-4-7-11-21)18-26(30)28-16-14-25-23(15-17-33-25)24(28)19-32-22-12-8-5-9-13-22/h4-13,15,17,20,24H,3,14,16,18-19H2,1-2H3/t20-,24-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.19, 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-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93168791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).