ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate

C24H20N2O5S — CID 1186340

IUPACethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H20N2O5S/c1-2-31-24(30)20-18(15-8-4-3-5-9-15)14-32-21(20)25-19(27)12-13-26-22(28)16-10-6-7-11-17(16)23(26)29/h3-11,14H,2,12-13H2,1H3,(H,25,27)
InChIKeyWHQGBRAOXFLALP-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.22
Rot. Bonds7

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

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 1186340) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID1186340
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H20N2O5S/c1-2-31-24(30)20-18(15-8-4-3-5-9-15)14-32-21(20)25-19(27)12-13-26-22(28)16-10-6-7-11-17(16)23(26)29/h3-11,14H,2,12-13H2,1H3,(H,25,27)
InChIKeyWHQGBRAOXFLALP-UHFFFAOYSA-N
XLogP4.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.22
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'}

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Ethyl 5-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-3-methylthiophene-2-carboxylate
CID 16249715
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Isopropyl 5-[(diethylamino)carbonyl]-4-methyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 3318459
6-({[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)thien-2-yl]amino}carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4151814
2-({[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)benzoic acid
CID 1011051
3-Thiophenecarboxylic acid, 2-((4-morpholinylacetyl)amino)-4-phenyl-, ethyl ester
CID 100701
Ethyl 2-(naphthalene-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1034762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate (CID 1186340) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is WHQGBRAOXFLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-31-24(30)20-18(15-8-4-3-5-9-15)14-32-21(20)25-19(27)12-13-26-22(28)16-10-6-7-11-17(16)23(26)29/h3-11,14H,2,12-13H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1186340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).