methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H28ClNO4S — CID 2793131

IUPACmethyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H28ClNO4S/c1-13-10-15(7-9-17(13)24)29-12-19(26)25-21-20(22(27)28-5)16-8-6-14(23(2,3)4)11-18(16)30-21/h7,9-10,14H,6,8,11-12H2,1-5H3,(H,25,26)
InChIKeyCAMZKRVOTHHCOV-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.67
Rot. Bonds5

About methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2793131) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2793131
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Namemethyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H28ClNO4S/c1-13-10-15(7-9-17(13)24)29-12-19(26)25-21-20(22(27)28-5)16-8-6-14(23(2,3)4)11-18(16)30-21/h7,9-10,14H,6,8,11-12H2,1-5H3,(H,25,26)
InChIKeyCAMZKRVOTHHCOV-UHFFFAOYSA-N
XLogP5.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)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

methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19180446
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4070335
methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5000136
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4564693
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4126998

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2793131) is methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CAMZKRVOTHHCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-13-10-15(7-9-17(13)24)29-12-19(26)25-21-20(22(27)28-5)16-8-6-14(23(2,3)4)11-18(16)30-21/h7,9-10,14H,6,8,11-12H2,1-5H3,(H,25,26).
What are the key properties of methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.00 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2793131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).