ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

C33H41FN2O5S — CID 118170486

About ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 118170486) has the molecular formula C33H41FN2O5S and a molecular weight of 596.77 g/mol. Its IUPAC name is ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
• PubChem CID: 118170486
• Molecular Formula: C33H41FN2O5S
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.27
• IUPAC Name: ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)c1c(C)cc(F)cc1CN(C)C
• InChI: InChI=1S/C33H41FN2O5S/c1-7-28-21-36(42(38,39)31-12-10-9-11-30(31)41-28)20-25-16-24(14-13-22(25)3)29(18-32(37)40-8-2)33-23(4)15-27(34)17-26(33)19-35(5)6/h9-17,28-29H,7-8,18-21H2,1-6H3/t28-,29?/m1/s1
• InChIKey: LRZKZAJLMCWAHA-FICMROCWSA-N
• XLogP: 5.95
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (CID 118170486) is ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)c1c(C)cc(F)cc1CN(C)C.

What is the InChIKey of ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The InChIKey is LRZKZAJLMCWAHA-FICMROCWSA-N. The full InChI is InChI=1S/C33H41FN2O5S/c1-7-28-21-36(42(38,39)31-12-10-9-11-30(31)41-28)20-25-16-24(14-13-22(25)3)29(18-32(37)40-8-2)33-23(4)15-27(34)17-26(33)19-35(5)6/h9-17,28-29H,7-8,18-21H2,1-6H3/t28-,29?/m1/s1.

What are the key properties of ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 596.77 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 118170486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).