ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22F3NO4S — CID 3554000

IUPACethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22F3NO4S/c1-3-28-20(27)18-15-8-7-12(2)9-16(15)30-19(18)25-17(26)11-29-14-6-4-5-13(10-14)21(22,23)24/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,25,26)
InChIKeyUTERMYOHYAIFSG-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.09
Rot. Bonds6

About ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3554000) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3554000
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Nameethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22F3NO4S/c1-3-28-20(27)18-15-8-7-12(2)9-16(15)30-19(18)25-17(26)11-29-14-6-4-5-13(10-14)21(22,23)24/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,25,26)
InChIKeyUTERMYOHYAIFSG-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]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 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
4-(4-Methoxy-phenyl)-2-[2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 1194284
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
Ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carboxylate
CID 2314843
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
Ethyl 5-acetyl-4-methyl-2-(2-phenoxyacetamido)thiophene-3-carboxylate
CID 1105822

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3554000) is ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UTERMYOHYAIFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-3-28-20(27)18-15-8-7-12(2)9-16(15)30-19(18)25-17(26)11-29-14-6-4-5-13(10-14)21(22,23)24/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,25,26).
What are the key properties of ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3554000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).