ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate

C28H24N2O5S — CID 43859547

IUPACethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C28H24N2O5S/c1-2-35-28(34)23-22(17-8-4-3-5-9-17)16-36-25(23)29-24(31)18-12-14-19(15-13-18)30-26(32)20-10-6-7-11-21(20)27(30)33/h3-9,12-16,20-21H,2,10-11H2,1H3,(H,29,31)
InChIKeyAXVAMBBZELXVIP-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.30
Rot. Bonds6

About ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 43859547) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID43859547
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Nameethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C28H24N2O5S/c1-2-35-28(34)23-22(17-8-4-3-5-9-17)16-36-25(23)29-24(31)18-12-14-19(15-13-18)30-26(32)20-10-6-7-11-21(20)27(30)33/h3-9,12-16,20-21H,2,10-11H2,1H3,(H,29,31)
InChIKeyAXVAMBBZELXVIP-UHFFFAOYSA-N
XLogP5.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 3478717
ethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 21230144
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate (CID 43859547) is ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is AXVAMBBZELXVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-2-35-28(34)23-22(17-8-4-3-5-9-17)16-36-25(23)29-24(31)18-12-14-19(15-13-18)30-26(32)20-10-6-7-11-21(20)27(30)33/h3-9,12-16,20-21H,2,10-11H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 43859547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).