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

C29H31FN2O5S — CID 98423768

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

3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98423768) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98423768
• Molecular Formula: C29H31FN2O5S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: 3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C29H31FN2O5S/c1-35-25-9-2-3-10-26(25)37-19-24-23-12-15-38-27(23)11-13-32(24)28(33)18-31(17-22-8-5-14-36-22)29(34)20-6-4-7-21(30)16-20/h2-4,6-7,9-10,12,15-16,22,24H,5,8,11,13-14,17-19H2,1H3/t22-,24-/m0/s1
• InChIKey: HPMDBVJSEMIVSC-UPVQGACJSA-N
• XLogP: 4.72
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98423768) is 3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1.

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

The InChIKey is HPMDBVJSEMIVSC-UPVQGACJSA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-35-25-9-2-3-10-26(25)37-19-24-23-12-15-38-27(23)11-13-32(24)28(33)18-31(17-22-8-5-14-36-22)29(34)20-6-4-7-21(30)16-20/h2-4,6-7,9-10,12,15-16,22,24H,5,8,11,13-14,17-19H2,1H3/t22-,24-/m0/s1.

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

3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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 538.64 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)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 98423768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).