ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate

C24H18BrN3O7S — CID 19184168

IUPACethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H18BrN3O7S/c1-2-35-24(32)20-16(13-6-8-14(25)9-7-13)12-36-21(20)26-18(29)10-11-27-22(30)15-4-3-5-17(28(33)34)19(15)23(27)31/h3-9,12H,2,10-11H2,1H3,(H,26,29)
InChIKeyXLSUPFKPEPADGP-UHFFFAOYSA-N
MW572.39 g/mol
LogP4.89
Rot. Bonds8

About ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 19184168) has the molecular formula C24H18BrN3O7S and a molecular weight of 572.39 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID19184168
Molecular FormulaC24H18BrN3O7S
Molecular Weight572.39 g/mol
Exact Mass571.00
IUPAC Nameethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H18BrN3O7S/c1-2-35-24(32)20-16(13-6-8-14(25)9-7-13)12-36-21(20)26-18(29)10-11-27-22(30)15-4-3-5-17(28(33)34)19(15)23(27)31/h3-9,12H,2,10-11H2,1H3,(H,26,29)
InChIKeyXLSUPFKPEPADGP-UHFFFAOYSA-N
XLogP4.89
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 42969445
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23991386
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7903395
ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate
CID 55942796
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate (CID 19184168) is ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is XLSUPFKPEPADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O7S/c1-2-35-24(32)20-16(13-6-8-14(25)9-7-13)12-36-21(20)26-18(29)10-11-27-22(30)15-4-3-5-17(28(33)34)19(15)23(27)31/h3-9,12H,2,10-11H2,1H3,(H,26,29).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 572.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19184168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).