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

C29H31FN2O4S — CID 93171281

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

3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93171281) has the molecular formula C29H31FN2O4S and a molecular weight of 522.64 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93171281
• Molecular Formula: C29H31FN2O4S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(C[C@H]1CCCO1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C29H31FN2O4S/c1-20-6-2-3-10-26(20)36-19-25-24-12-15-37-27(24)11-13-32(25)28(33)18-31(17-23-9-5-14-35-23)29(34)21-7-4-8-22(30)16-21/h2-4,6-8,10,12,15-16,23,25H,5,9,11,13-14,17-19H2,1H3/t23-,25+/m1/s1
• InChIKey: TZQLSJUUQFLDML-NOZRDPDXSA-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 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93171281) is 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1ccccc1OC[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-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is TZQLSJUUQFLDML-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H31FN2O4S/c1-20-6-2-3-10-26(20)36-19-25-24-12-15-37-27(24)11-13-32(25)28(33)18-31(17-23-9-5-14-35-23)29(34)21-7-4-8-22(30)16-21/h2-4,6-8,10,12,15-16,23,25H,5,9,11,13-14,17-19H2,1H3/t23-,25+/m1/s1.

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

3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-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 3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).