ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate

C21H26N2O5S — CID 7027552

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccccc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H26N2O5S/c1-6-15(28-14-11-9-8-10-12-14)18(24)22-19-16(21(26)27-7-2)13(3)17(29-19)20(25)23(4)5/h8-12,15H,6-7H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyPTASMNRRQYXVQM-HNNXBMFYSA-N
MW418.52 g/mol
LogP3.73
Rot. Bonds8

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate (PubChem CID 7027552) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
PubChem CID7027552
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccccc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H26N2O5S/c1-6-15(28-14-11-9-8-10-12-14)18(24)22-19-16(21(26)27-7-2)13(3)17(29-19)20(25)23(4)5/h8-12,15H,6-7H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyPTASMNRRQYXVQM-HNNXBMFYSA-N
XLogP3.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684406
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-(dimethylcarbamoyl)-2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 5027068
ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 42914039

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate (CID 7027552) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccccc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate?
The InChIKey is PTASMNRRQYXVQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-15(28-14-11-9-8-10-12-14)18(24)22-19-16(21(26)27-7-2)13(3)17(29-19)20(25)23(4)5/h8-12,15H,6-7H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7027552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).