ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 2879508

IUPACethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H25NO4S/c1-4-26-21(25)17-13-7-5-6-8-16(13)27-20(17)22-18(23)14-9-11(2)12(3)10-15(14)19(22)24/h14-15H,4-10H2,1-3H3
InChIKeyIHIXAJAPISJGEL-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.04
Rot. Bonds3

About ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2879508) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2879508
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H25NO4S/c1-4-26-21(25)17-13-7-5-6-8-16(13)27-20(17)22-18(23)14-9-11(2)12(3)10-15(14)19(22)24/h14-15H,4-10H2,1-3H3
InChIKeyIHIXAJAPISJGEL-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2876371
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
ethyl 2-[(3aR,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126305181
ethyl 2-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126305185
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4167150
ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1084811
ethyl (6R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124718841
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
methyl 2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7456257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2879508) is ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IHIXAJAPISJGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-26-21(25)17-13-7-5-6-8-16(13)27-20(17)22-18(23)14-9-11(2)12(3)10-15(14)19(22)24/h14-15H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2879508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).