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

C27H26N2O4S2 — CID 126138189

IUPACmethyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C27H26N2O4S2/c1-33-27(32)23-20-9-5-6-10-21(20)35-25(23)28-24(31)18-11-13-19(14-12-18)26-29(22(30)16-34-26)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,26H,5-6,9-10,15-16H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyYXGFWJXHCSHFFE-SANMLTNESA-N
MW506.65 g/mol
LogP5.44
Rot. Bonds6

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

methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126138189) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126138189
Molecular FormulaC27H26N2O4S2
Molecular Weight506.65 g/mol
Exact Mass506.13
IUPAC Namemethyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C27H26N2O4S2/c1-33-27(32)23-20-9-5-6-10-21(20)35-25(23)28-24(31)18-11-13-19(14-12-18)26-29(22(30)16-34-26)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,26H,5-6,9-10,15-16H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyYXGFWJXHCSHFFE-SANMLTNESA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(2S)-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

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
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopentylbenzamide
CID 40560076
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopropylbenzamide
CID 1254009
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-methylpropyl)benzamide
CID 3139076
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-ethoxyphenyl)benzamide
CID 3138297
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99946733
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 92673208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[4-[(2S)-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 methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YXGFWJXHCSHFFE-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-33-27(32)23-20-9-5-6-10-21(20)35-25(23)28-24(31)18-11-13-19(14-12-18)26-29(22(30)16-34-26)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,26H,5-6,9-10,15-16H2,1H3,(H,28,31)/t26-/m0/s1.
What are the key properties of methyl 2-[[4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[(2S)-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 506.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2S)-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 126138189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).