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

C29H33FN2O3S — CID 93170384

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

N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide (PubChem CID 93170384) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
• PubChem CID: 93170384
• Molecular Formula: C29H33FN2O3S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H33FN2O3S/c1-4-20(2)17-31(29(34)22-10-8-21(3)9-11-22)18-28(33)32-14-12-27-25(13-15-36-27)26(32)19-35-24-7-5-6-23(30)16-24/h5-11,13,15-16,20,26H,4,12,14,17-19H2,1-3H3/t20-,26-/m1/s1
• InChIKey: RGKRINPUUHJLHE-FQRUVTKNSA-N
• XLogP: 5.89
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide (CID 93170384) is N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1.

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

The InChIKey is RGKRINPUUHJLHE-FQRUVTKNSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-4-20(2)17-31(29(34)22-10-8-21(3)9-11-22)18-28(33)32-14-12-27-25(13-15-36-27)26(32)19-35-24-7-5-6-23(30)16-24/h5-11,13,15-16,20,26H,4,12,14,17-19H2,1-3H3/t20-,26-/m1/s1.

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

N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 5.89, 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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide is sourced from PubChem (CID 93170384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).