4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H21NO7S — CID 1034138

IUPAC4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)c2ccccc2)sc(C(=O)OC)c1C
InChIInChI=1S/C20H21NO7S/c1-5-27-19(24)14-11(2)16(20(25)26-4)29-18(14)21-17(23)15(28-12(3)22)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyARQXUTXZAPAPTB-HNNXBMFYSA-N
MW419.46 g/mol
LogP3.26
Rot. Bonds7

About 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1034138) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1034138
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)c2ccccc2)sc(C(=O)OC)c1C
InChIInChI=1S/C20H21NO7S/c1-5-27-19(24)14-11(2)16(20(25)26-4)29-18(14)21-17(23)15(28-12(3)22)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyARQXUTXZAPAPTB-HNNXBMFYSA-N
XLogP3.26
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-methyl 5-[(2-acetyloxy-2-phenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2907753
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1034138) is 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)c2ccccc2)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ARQXUTXZAPAPTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-5-27-19(24)14-11(2)16(20(25)26-4)29-18(14)21-17(23)15(28-12(3)22)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1034138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).