ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate

C16H18N2O3S — CID 629152

IUPACethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C16H18N2O3S/c1-3-21-16(20)12-10(2)13(22-14(12)17)15(19)18-9-11-7-5-4-6-8-11/h4-8H,3,9,17H2,1-2H3,(H,18,19)
InChIKeyXGNWDFWCJZXUQG-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 629152) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID629152
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C16H18N2O3S/c1-3-21-16(20)12-10(2)13(22-14(12)17)15(19)18-9-11-7-5-4-6-8-11/h4-8H,3,9,17H2,1-2H3,(H,18,19)
InChIKeyXGNWDFWCJZXUQG-UHFFFAOYSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 629152) is ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is XGNWDFWCJZXUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-21-16(20)12-10(2)13(22-14(12)17)15(19)18-9-11-7-5-4-6-8-11/h4-8H,3,9,17H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(benzylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).