3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide

C32H37F2N3O5S — CID 58659674

About 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide

3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide (PubChem CID 58659674) has the molecular formula C32H37F2N3O5S and a molecular weight of 613.73 g/mol. Its IUPAC name is 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide
• PubChem CID: 58659674
• Molecular Formula: C32H37F2N3O5S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.24
• IUPAC Name: 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide
• SMILES: CCc1ccc2c(c1)C(NC[C@H](O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cc(C)cc(C(=O)N(C)C)c1)CS(=O)(=O)C2
• InChI: InChI=1S/C32H37F2N3O5S/c1-5-21-6-7-23-18-43(41,42)19-30(29(23)12-21)35-15-28(38)17-37(16-22-10-26(33)14-27(34)11-22)32(40)25-9-20(2)8-24(13-25)31(39)36(3)4/h6-14,28,30,35,38H,5,15-19H2,1-4H3/t28-,30?/m0/s1
• InChIKey: WHNSCCFIRLXZER-MBCWZBCWSA-N
• XLogP: 3.80
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide (CID 58659674) is 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide is CCc1ccc2c(c1)C(NC[C@H](O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cc(C)cc(C(=O)N(C)C)c1)CS(=O)(=O)C2.

What is the InChIKey of 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide?

The InChIKey is WHNSCCFIRLXZER-MBCWZBCWSA-N. The full InChI is InChI=1S/C32H37F2N3O5S/c1-5-21-6-7-23-18-43(41,42)19-30(29(23)12-21)35-15-28(38)17-37(16-22-10-26(33)14-27(34)11-22)32(40)25-9-20(2)8-24(13-25)31(39)36(3)4/h6-14,28,30,35,38H,5,15-19H2,1-4H3/t28-,30?/m0/s1.

What are the key properties of 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide?

3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 613.73 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(3,5-difluorophenyl)methyl]-3-N-[(2S)-3-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-2-hydroxypropyl]-1-N,1-N,5-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58659674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).