ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C27H26N2O5S — CID 3338732

IUPACethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26N2O5S/c1-5-34-27(33)21-20(17-12-10-16(4)11-13-17)14-35-24(21)28-23(30)22(15(2)3)29-25(31)18-8-6-7-9-19(18)26(29)32/h6-15,22H,5H2,1-4H3,(H,28,30)
InChIKeyDJKZFVCPGZBVTA-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.16
Rot. Bonds7

About ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 3338732) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID3338732
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26N2O5S/c1-5-34-27(33)21-20(17-12-10-16(4)11-13-17)14-35-24(21)28-23(30)22(15(2)3)29-25(31)18-8-6-7-9-19(18)26(29)32/h6-15,22H,5H2,1-4H3,(H,28,30)
InChIKeyDJKZFVCPGZBVTA-UHFFFAOYSA-N
XLogP5.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 3338732) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is DJKZFVCPGZBVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-5-34-27(33)21-20(17-12-10-16(4)11-13-17)14-35-24(21)28-23(30)22(15(2)3)29-25(31)18-8-6-7-9-19(18)26(29)32/h6-15,22H,5H2,1-4H3,(H,28,30).
What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3338732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).