4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate

C20H21N5O5S — CID 110502694

IUPAC4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)OCCc2ccccc2)c1C
InChIInChI=1S/C20H21N5O5S/c1-3-29-19(27)16-12(2)17(20(28)30-10-9-13-7-5-4-6-8-13)31-18(16)21-15(26)11-14-22-24-25-23-14/h4-8H,3,9-11H2,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyWEDWTBPWRXFXOT-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.33
Rot. Bonds9

About 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110502694) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID110502694
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)OCCc2ccccc2)c1C
InChIInChI=1S/C20H21N5O5S/c1-3-29-19(27)16-12(2)17(20(28)30-10-9-13-7-5-4-6-8-13)31-18(16)21-15(26)11-14-22-24-25-23-14/h4-8H,3,9-11H2,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyWEDWTBPWRXFXOT-UHFFFAOYSA-N
XLogP2.33
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 110502698
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 110502694) is 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)Cc2nn[nH]n2)sc(C(=O)OCCc2ccccc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is WEDWTBPWRXFXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-3-29-19(27)16-12(2)17(20(28)30-10-9-13-7-5-4-6-8-13)31-18(16)21-15(26)11-14-22-24-25-23-14/h4-8H,3,9-11H2,1-2H3,(H,21,26)(H,22,23,24,25).
What are the key properties of 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 443.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110502694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).