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

C21H23NO4S — CID 124718841

IUPACethyl (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
SMILESCCOC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H23NO4S/c1-3-26-21(25)17-13-7-4-10(2)8-14(13)27-20(17)22-18(23)15-11-5-6-12(9-11)16(15)19(22)24/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3/t10-,11+,12+,15-,16-/m1/s1
InChIKeyFABZOJQAWLJUQV-APCWTUGXSA-N
MW385.49 g/mol
LogP3.36
Rot. Bonds3

About 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

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 (PubChem CID 124718841) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124718841
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (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
SMILESCCOC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H23NO4S/c1-3-26-21(25)17-13-7-4-10(2)8-14(13)27-20(17)22-18(23)15-11-5-6-12(9-11)16(15)19(22)24/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3/t10-,11+,12+,15-,16-/m1/s1
InChIKeyFABZOJQAWLJUQV-APCWTUGXSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.36
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 (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 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-[(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 (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1084811
ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95982195
ethyl (6S)-2-[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98337764
ethyl (6R)-2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98307637
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-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
(1R,2S,3R,4R)-3-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98336848
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
(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99130008
ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71670366
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of 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?
The InChIKey is FABZOJQAWLJUQV-APCWTUGXSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-21(25)17-13-7-4-10(2)8-14(13)27-20(17)22-18(23)15-11-5-6-12(9-11)16(15)19(22)24/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3/t10-,11+,12+,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124718841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).