ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H28N2O4S2 — CID 126125090

IUPACethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C28H28N2O4S2/c1-2-34-28(33)24-21-10-6-7-11-22(21)36-26(24)29-25(32)19-12-14-20(15-13-19)27-30(23(31)17-35-27)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,27H,2,6-7,10-11,16-17H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyQTWUASARPHBVBG-HHHXNRCGSA-N
MW520.68 g/mol
LogP5.83
Rot. Bonds7

About ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126125090) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126125090
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Nameethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C28H28N2O4S2/c1-2-34-28(33)24-21-10-6-7-11-22(21)36-26(24)29-25(32)19-12-14-20(15-13-19)27-30(23(31)17-35-27)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,27H,2,6-7,10-11,16-17H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyQTWUASARPHBVBG-HHHXNRCGSA-N
XLogP5.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126138189
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopentylbenzamide
CID 40560076
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126125090) is ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QTWUASARPHBVBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-2-34-28(33)24-21-10-6-7-11-22(21)36-26(24)29-25(32)19-12-14-20(15-13-19)27-30(23(31)17-35-27)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,27H,2,6-7,10-11,16-17H2,1H3,(H,29,32)/t27-/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 520.68 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126125090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).