2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate

C15H15NO4S — CID 64891834

IUPAC2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C15H15NO4S/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)21-12)14(17)19-2/h4-8H,3,16H2,1-2H3
InChIKeyYFMLLZBPOKAIKZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.96
Rot. Bonds4

About 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate (PubChem CID 64891834) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
PubChem CID64891834
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C15H15NO4S/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)21-12)14(17)19-2/h4-8H,3,16H2,1-2H3
InChIKeyYFMLLZBPOKAIKZ-UHFFFAOYSA-N
XLogP2.96
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
5-acetyl-2-amino-4-phenylthiophene-3-carboxamide
CID 14362248
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate (CID 64891834) is 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OC)c1-c1ccccc1.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate?
The InChIKey is YFMLLZBPOKAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)21-12)14(17)19-2/h4-8H,3,16H2,1-2H3.
What are the key properties of 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 64891834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).