diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H26N2O6S — CID 27340022

IUPACdiethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O6S/c1-4-33-25(31)19-16(3)21(26(32)34-5-2)35-24(19)28-22(20(29)17-12-8-6-9-13-17)27-23(30)18-14-10-7-11-15-18/h6-15,22,28H,4-5H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyDISWOFWQAZHMGU-JOCHJYFZSA-N
MW494.57 g/mol
LogP4.46
Rot. Bonds10

About diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 27340022) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID27340022
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Namediethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O6S/c1-4-33-25(31)19-16(3)21(26(32)34-5-2)35-24(19)28-22(20(29)17-12-8-6-9-13-17)27-23(30)18-14-10-7-11-15-18/h6-15,22,28H,4-5H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyDISWOFWQAZHMGU-JOCHJYFZSA-N
XLogP4.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 27340022) is diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DISWOFWQAZHMGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-4-33-25(31)19-16(3)21(26(32)34-5-2)35-24(19)28-22(20(29)17-12-8-6-9-13-17)27-23(30)18-14-10-7-11-15-18/h6-15,22,28H,4-5H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 27340022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).