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

C20H21N5O6S — CID 110502698

IUPAC4-O-ethyl 2-O-(2-phenoxyethyl) 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)OCCOc2ccccc2)c1C
InChIInChI=1S/C20H21N5O6S/c1-3-29-19(27)16-12(2)17(20(28)31-10-9-30-13-7-5-4-6-8-13)32-18(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)
InChIKeyWHCHDIBFGKLNLU-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.16
Rot. Bonds10

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

4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110502698) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID110502698
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name4-O-ethyl 2-O-(2-phenoxyethyl) 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)OCCOc2ccccc2)c1C
InChIInChI=1S/C20H21N5O6S/c1-3-29-19(27)16-12(2)17(20(28)31-10-9-30-13-7-5-4-6-8-13)32-18(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)
InChIKeyWHCHDIBFGKLNLU-UHFFFAOYSA-N
XLogP2.16
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 110502694
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503290
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 110502698) is 4-O-ethyl 2-O-(2-phenoxyethyl) 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-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-phenoxyethyl) 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)OCCOc2ccccc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is WHCHDIBFGKLNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S/c1-3-29-19(27)16-12(2)17(20(28)31-10-9-30-13-7-5-4-6-8-13)32-18(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-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 459.48 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110502698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).