ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate

C15H15NO3S — CID 53364230

IUPACethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C15H15NO3S/c1-3-19-15(18)11-9(2)13(20-14(11)16)12(17)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3
InChIKeyHVRDYFSBLIJMDR-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.05
Rot. Bonds4

About ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate (PubChem CID 53364230) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
PubChem CID53364230
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Nameethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C15H15NO3S/c1-3-19-15(18)11-9(2)13(20-14(11)16)12(17)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3
InChIKeyHVRDYFSBLIJMDR-UHFFFAOYSA-N
XLogP3.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
CID 42624946
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
CID 11387087
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
CID 3494169
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
CID 15892491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate (CID 53364230) is ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate?
The InChIKey is HVRDYFSBLIJMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-3-19-15(18)11-9(2)13(20-14(11)16)12(17)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3.
What are the key properties of ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 53364230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).