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

C29H33NO4S — CID 3522003

IUPACethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H33NO4S/c1-5-33-28(32)26-23-16-13-21(29(2,3)4)17-24(23)35-27(26)30-25(31)18-34-22-14-11-20(12-15-22)19-9-7-6-8-10-19/h6-12,14-15,21H,5,13,16-18H2,1-4H3,(H,30,31)
InChIKeyLUJBORJIBDSFLX-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.76
Rot. Bonds7

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

ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3522003) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3522003
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Nameethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H33NO4S/c1-5-33-28(32)26-23-16-13-21(29(2,3)4)17-24(23)35-27(26)30-25(31)18-34-22-14-11-20(12-15-22)19-9-7-6-8-10-19/h6-12,14-15,21H,5,13,16-18H2,1-4H3,(H,30,31)
InChIKeyLUJBORJIBDSFLX-UHFFFAOYSA-N
XLogP6.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3627597
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
ethyl 6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862745
ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910931
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3522003) is ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LUJBORJIBDSFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-5-33-28(32)26-23-16-13-21(29(2,3)4)17-24(23)35-27(26)30-25(31)18-34-22-14-11-20(12-15-22)19-9-7-6-8-10-19/h6-12,14-15,21H,5,13,16-18H2,1-4H3,(H,30,31).
What are the key properties of ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).