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

C23H18Cl4N2O7S — CID 7903598

IUPACethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CCCC2
InChIInChI=1S/C23H18Cl4N2O7S/c1-2-35-23(34)13-9-5-3-4-6-10(9)37-20(13)28-11(30)8-36-12(31)7-29-21(32)14-15(22(29)33)17(25)19(27)18(26)16(14)24/h2-8H2,1H3,(H,28,30)
InChIKeyXBGOORMYZICKNL-UHFFFAOYSA-N
MW608.28 g/mol
LogP5.20
Rot. Bonds7

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

ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7903598) has the molecular formula C23H18Cl4N2O7S and a molecular weight of 608.28 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7903598
Molecular FormulaC23H18Cl4N2O7S
Molecular Weight608.28 g/mol
Exact Mass605.96
IUPAC Nameethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CCCC2
InChIInChI=1S/C23H18Cl4N2O7S/c1-2-35-23(34)13-9-5-3-4-6-10(9)37-20(13)28-11(30)8-36-12(31)7-29-21(32)14-15(22(29)33)17(25)19(27)18(26)16(14)24/h2-8H2,1H3,(H,28,30)
InChIKeyXBGOORMYZICKNL-UHFFFAOYSA-N
XLogP5.20
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[[2-[2-(2,4-dichlorophenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23931856
propan-2-yl 2-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3917814
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
ethyl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5200563
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7903598) is ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XBGOORMYZICKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl4N2O7S/c1-2-35-23(34)13-9-5-3-4-6-10(9)37-20(13)28-11(30)8-36-12(31)7-29-21(32)14-15(22(29)33)17(25)19(27)18(26)16(14)24/h2-8H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 608.28 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7903598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).