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

C28H30ClFN2O3S — CID 93170908

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

3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide (PubChem CID 93170908) has the molecular formula C28H30ClFN2O3S and a molecular weight of 529.08 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
• PubChem CID: 93170908
• Molecular Formula: C28H30ClFN2O3S
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C28H30ClFN2O3S/c1-3-19(2)16-31(28(34)20-5-4-6-21(29)15-20)17-27(33)32-13-11-26-24(12-14-36-26)25(32)18-35-23-9-7-22(30)8-10-23/h4-10,12,14-15,19,25H,3,11,13,16-18H2,1-2H3/t19-,25-/m1/s1
• InChIKey: LBBHFRIXYQAUCV-KBMIEXCESA-N
• XLogP: 6.23
• 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	529.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide (CID 93170908) is 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1cccc(Cl)c1.

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

The InChIKey is LBBHFRIXYQAUCV-KBMIEXCESA-N. The full InChI is InChI=1S/C28H30ClFN2O3S/c1-3-19(2)16-31(28(34)20-5-4-6-21(29)15-20)17-27(33)32-13-11-26-24(12-14-36-26)25(32)18-35-23-9-7-22(30)8-10-23/h4-10,12,14-15,19,25H,3,11,13,16-18H2,1-2H3/t19-,25-/m1/s1.

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

3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide has a molecular weight of 529.08 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide is sourced from PubChem (CID 93170908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).