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

C22H26BrNO4S — CID 5000136

IUPACmethyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C22H26BrNO4S/c1-22(2,3)13-9-10-14-17(11-13)29-20(19(14)21(26)27-4)24-18(25)12-28-16-8-6-5-7-15(16)23/h5-8,13H,9-12H2,1-4H3,(H,24,25)
InChIKeyCYHHGJZXYHBSBT-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.47
Rot. Bonds5

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

methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5000136) has the molecular formula C22H26BrNO4S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5000136
Molecular FormulaC22H26BrNO4S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Namemethyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C22H26BrNO4S/c1-22(2,3)13-9-10-14-17(11-13)29-20(19(14)21(26)27-4)24-18(25)12-28-16-8-6-5-7-15(16)23/h5-8,13H,9-12H2,1-4H3,(H,24,25)
InChIKeyCYHHGJZXYHBSBT-UHFFFAOYSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-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 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2793131
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5049733
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3533582
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3569265
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4070335
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5000136) is methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CYHHGJZXYHBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4S/c1-22(2,3)13-9-10-14-17(11-13)29-20(19(14)21(26)27-4)24-18(25)12-28-16-8-6-5-7-15(16)23/h5-8,13H,9-12H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 480.42 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5000136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).