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

C28H29FN2O4S — CID 93170816

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

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93170816) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93170816
• Molecular Formula: C28H29FN2O4S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H29FN2O4S/c29-21-8-10-22(11-9-21)35-19-25-24-13-16-36-26(24)12-14-31(25)27(32)18-30(17-23-7-4-15-34-23)28(33)20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16,23,25H,4,7,12,14-15,17-19H2/t23-,25+/m0/s1
• InChIKey: DHDFVMBWYQYAIV-UKILVPOCSA-N
• XLogP: 4.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93170816) is N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H]1CCCO1.

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

The InChIKey is DHDFVMBWYQYAIV-UKILVPOCSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c29-21-8-10-22(11-9-21)35-19-25-24-13-16-36-26(24)12-14-31(25)27(32)18-30(17-23-7-4-15-34-23)28(33)20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16,23,25H,4,7,12,14-15,17-19H2/t23-,25+/m0/s1.

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

N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 508.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93170816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).