N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide

C31H38N2O3S — CID 93168589

About N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide (PubChem CID 93168589) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide
• PubChem CID: 93168589
• Molecular Formula: C31H38N2O3S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38N2O3S/c1-6-21(2)18-32(31(35)25-10-7-22(3)8-11-25)19-30(34)33-15-13-29-26(14-16-37-29)27(33)20-36-28-12-9-23(4)17-24(28)5/h7-12,14,16-17,21,27H,6,13,15,18-20H2,1-5H3/t21-,27+/m0/s1
• InChIKey: FTCVCFPSCOGXIB-KDYSTLNUSA-N
• XLogP: 6.37
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide (CID 93168589) is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(C)cc1.

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

The InChIKey is FTCVCFPSCOGXIB-KDYSTLNUSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-6-21(2)18-32(31(35)25-10-7-22(3)8-11-25)19-30(34)33-15-13-29-26(14-16-37-29)27(33)20-36-28-12-9-23(4)17-24(28)5/h7-12,14,16-17,21,27H,6,13,15,18-20H2,1-5H3/t21-,27+/m0/s1.

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

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide has a molecular weight of 518.72 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide is sourced from PubChem (CID 93168589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).