ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23FN2O5S2 — CID 982391

IUPACethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C20H23FN2O5S2/c1-3-28-20(25)18-13-8-4-7-11-16(13)29-19(18)22-17(24)12-23(30(2,26)27)15-10-6-5-9-14(15)21/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyYWRMDKJUNBHUQF-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 982391) has the molecular formula C20H23FN2O5S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID982391
Molecular FormulaC20H23FN2O5S2
Molecular Weight454.55 g/mol
Exact Mass454.10
IUPAC Nameethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C20H23FN2O5S2/c1-3-28-20(25)18-13-8-4-7-11-16(13)29-19(18)22-17(24)12-23(30(2,26)27)15-10-6-5-9-14(15)21/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyYWRMDKJUNBHUQF-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-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-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269325
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126178968
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126181621
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395
ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21367768
ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23821934
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 982391) is ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YWRMDKJUNBHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S2/c1-3-28-20(25)18-13-8-4-7-11-16(13)29-19(18)22-17(24)12-23(30(2,26)27)15-10-6-5-9-14(15)21/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 982391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).