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

C29H31FN2O4S — CID 93169362

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

2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93169362) has the molecular formula C29H31FN2O4S and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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: 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93169362
• Molecular Formula: C29H31FN2O4S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C29H31FN2O4S/c1-20-8-10-21(11-9-20)36-19-26-24-13-16-37-27(24)12-14-32(26)28(33)18-31(17-22-5-4-15-35-22)29(34)23-6-2-3-7-25(23)30/h2-3,6-11,13,16,22,26H,4-5,12,14-15,17-19H2,1H3/t22-,26+/m0/s1
• InChIKey: PDKNUTAOECYBJW-BKMJKUGQSA-N
• XLogP: 5.02
• 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	522.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93169362) is 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)cc1.

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

The InChIKey is PDKNUTAOECYBJW-BKMJKUGQSA-N. The full InChI is InChI=1S/C29H31FN2O4S/c1-20-8-10-21(11-9-20)36-19-26-24-13-16-37-27(24)12-14-32(26)28(33)18-31(17-22-5-4-15-35-22)29(34)23-6-2-3-7-25(23)30/h2-3,6-11,13,16,22,26H,4-5,12,14-15,17-19H2,1H3/t22-,26+/m0/s1.

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

2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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 522.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)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 93169362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).