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

C29H31FN2O5S — CID 98422649

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

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98422649) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98422649
• Molecular Formula: C29H31FN2O5S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C29H31FN2O5S/c1-35-21-10-8-20(9-11-21)29(34)31(17-22-5-4-15-36-22)18-28(33)32-14-12-27-23(13-16-38-27)25(32)19-37-26-7-3-2-6-24(26)30/h2-3,6-11,13,16,22,25H,4-5,12,14-15,17-19H2,1H3/t22-,25+/m0/s1
• InChIKey: DXKCNIKXYVRNTR-WIOPSUGQSA-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 N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98422649) is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)C[C@@H]2CCCO2)cc1.

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

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

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

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-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 N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).