1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone

C27H31NO5S — CID 167320238

About 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone

1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone (PubChem CID 167320238) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone
• PubChem CID: 167320238
• Molecular Formula: C27H31NO5S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.19
• IUPAC Name: 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone
• SMILES: CCC(c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)c1ccc(C(C)=O)o1
• InChI: InChI=1S/C27H31NO5S/c1-5-22-17-28(34(30,31)27-10-8-7-9-26(27)32-22)16-21-15-20(12-11-18(21)3)23(6-2)25-14-13-24(33-25)19(4)29/h7-15,22-23H,5-6,16-17H2,1-4H3/t22-,23?/m1/s1
• InChIKey: CIGVZHQQFIEVFK-WTQRLHSKSA-N
• XLogP: 5.69
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone?

The IUPAC name of 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone (CID 167320238) is 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone.

What is the SMILES notation for 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone?

The canonical SMILES for 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone is CCC(c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)c1ccc(C(C)=O)o1.

What is the InChIKey of 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone?

The InChIKey is CIGVZHQQFIEVFK-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-5-22-17-28(34(30,31)27-10-8-7-9-26(27)32-22)16-21-15-20(12-11-18(21)3)23(6-2)25-14-13-24(33-25)19(4)29/h7-15,22-23H,5-6,16-17H2,1-4H3/t22-,23?/m1/s1.

What are the key properties of 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone?

1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone has a molecular weight of 481.61 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone is sourced from PubChem (CID 167320238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).