ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H20Cl4N2O7S — CID 99656488

About ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99656488) has the molecular formula C24H20Cl4N2O7S and a molecular weight of 622.31 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99656488
• Molecular Formula: C24H20Cl4N2O7S
• Molecular Weight: 622.31 g/mol
• Exact Mass: 619.97
• IUPAC Name: ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CCCC2
• InChI: InChI=1S/C24H20Cl4N2O7S/c1-3-36-24(35)13-10-6-4-5-7-11(10)38-20(13)29-12(31)8-37-23(34)9(2)30-21(32)14-15(22(30)33)17(26)19(28)18(27)16(14)25/h9H,3-8H2,1-2H3,(H,29,31)/t9-/m0/s1
• InChIKey: OYIXZMRRDONYJL-VIFPVBQESA-N
• XLogP: 5.58
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.31
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99656488) is ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OYIXZMRRDONYJL-VIFPVBQESA-N. The full InChI is InChI=1S/C24H20Cl4N2O7S/c1-3-36-24(35)13-10-6-4-5-7-11(10)38-20(13)29-12(31)8-37-23(34)9(2)30-21(32)14-15(22(30)33)17(26)19(28)18(27)16(14)25/h9H,3-8H2,1-2H3,(H,29,31)/t9-/m0/s1.

What are the key properties of ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 622.31 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99656488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).