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

C28H31FN2O3S — CID 46011419

About 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 46011419) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 46011419
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C28H31FN2O3S/c1-19(2)16-30(28(33)21-5-4-6-22(29)15-21)17-27(32)31-13-11-26-24(12-14-35-26)25(31)18-34-23-9-7-20(3)8-10-23/h4-10,12,14-15,19,25H,11,13,16-18H2,1-3H3
• InChIKey: JGNKOUCHPBFBPA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 46011419) is 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2cccc(F)c2)cc1.

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

The InChIKey is JGNKOUCHPBFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-19(2)16-30(28(33)21-5-4-6-22(29)15-21)17-27(32)31-13-11-26-24(12-14-35-26)25(31)18-34-23-9-7-20(3)8-10-23/h4-10,12,14-15,19,25H,11,13,16-18H2,1-3H3.

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

3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 494.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46011419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).