3-chloro-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

C28H28ClFN2O4S — CID 98424473

About 3-chloro-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

3-chloro-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 98424473) has the molecular formula C28H28ClFN2O4S and a molecular weight of 543.06 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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98424473
• Molecular Formula: C28H28ClFN2O4S
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.14
• 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-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H28ClFN2O4S/c29-20-4-1-3-19(15-20)28(34)31(16-23-5-2-13-35-23)17-27(33)32-12-10-26-24(11-14-37-26)25(32)18-36-22-8-6-21(30)7-9-22/h1,3-4,6-9,11,14-15,23,25H,2,5,10,12-13,16-18H2/t23-,25+/m0/s1
• InChIKey: CDTRPSZTFLEKMW-UKILVPOCSA-N
• XLogP: 5.37
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98424473) is 3-chloro-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 3-chloro-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 3-chloro-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(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H]1CCCO1.

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-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is CDTRPSZTFLEKMW-UKILVPOCSA-N. The full InChI is InChI=1S/C28H28ClFN2O4S/c29-20-4-1-3-19(15-20)28(34)31(16-23-5-2-13-35-23)17-27(33)32-12-10-26-24(11-14-37-26)25(32)18-36-22-8-6-21(30)7-9-22/h1,3-4,6-9,11,14-15,23,25H,2,5,10,12-13,16-18H2/t23-,25+/m0/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-[[(2S)-oxolan-2-yl]methyl]benzamide?

3-chloro-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 543.06 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98424473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).