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

C32H39NO4S — CID 3533582

IUPACethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C32H39NO4S/c1-7-36-30(35)28-25-18-15-23(31(2,3)4)19-26(25)38-29(28)33-27(34)20-37-24-16-13-22(14-17-24)32(5,6)21-11-9-8-10-12-21/h8-14,16-17,23H,7,15,18-20H2,1-6H3,(H,33,34)
InChIKeyDCWHTGDVAXDWNR-UHFFFAOYSA-N
MW533.73 g/mol
LogP7.42
Rot. Bonds8

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

ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3533582) has the molecular formula C32H39NO4S and a molecular weight of 533.73 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3533582
Molecular FormulaC32H39NO4S
Molecular Weight533.73 g/mol
Exact Mass533.26
IUPAC Nameethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C32H39NO4S/c1-7-36-30(35)28-25-18-15-23(31(2,3)4)19-26(25)38-29(28)33-27(34)20-37-24-16-13-22(14-17-24)32(5,6)21-11-9-8-10-12-21/h8-14,16-17,23H,7,15,18-20H2,1-6H3,(H,33,34)
InChIKeyDCWHTGDVAXDWNR-UHFFFAOYSA-N
XLogP7.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]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-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
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 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DCWHTGDVAXDWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4S/c1-7-36-30(35)28-25-18-15-23(31(2,3)4)19-26(25)38-29(28)33-27(34)20-37-24-16-13-22(14-17-24)32(5,6)21-11-9-8-10-12-21/h8-14,16-17,23H,7,15,18-20H2,1-6H3,(H,33,34).
What are the key properties of ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 533.73 g/mol, XLogP of 7.42, 8 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-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3533582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).