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

C30H35FN2O3S — CID 93168593

About N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide (PubChem CID 93168593) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 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]-2-fluoro-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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide
• PubChem CID: 93168593
• Molecular Formula: C30H35FN2O3S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H35FN2O3S/c1-5-20(2)17-32(30(35)23-8-6-7-9-25(23)31)18-29(34)33-14-12-28-24(13-15-37-28)26(33)19-36-27-11-10-21(3)16-22(27)4/h6-11,13,15-16,20,26H,5,12,14,17-19H2,1-4H3/t20-,26+/m0/s1
• InChIKey: NMXVIBCRFHFGPH-RXFWQSSRSA-N
• XLogP: 6.20
• 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	522.69
LogP ≤ 5	6.20
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]-2-fluoro-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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide (CID 93168593) is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-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]-2-fluoro-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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccccc1F.

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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide?

The InChIKey is NMXVIBCRFHFGPH-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-5-20(2)17-32(30(35)23-8-6-7-9-25(23)31)18-29(34)33-14-12-28-24(13-15-37-28)26(33)19-36-27-11-10-21(3)16-22(27)4/h6-11,13,15-16,20,26H,5,12,14,17-19H2,1-4H3/t20-,26+/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]-2-fluoro-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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide has a molecular weight of 522.69 g/mol, XLogP of 6.20, 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]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide is sourced from PubChem (CID 93168593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).