ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate

C11H11NO3S — CID 170473302

IUPACethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#CCC(N)=O)s1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-7-6-8(16-9)4-3-5-10(12)13/h6-7H,2,5H2,1H3,(H2,12,13)
InChIKeyGYBWTZBOPHNBLR-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.15
Rot. Bonds3

About ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate

ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate (PubChem CID 170473302) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate
PubChem CID170473302
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#CCC(N)=O)s1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-7-6-8(16-9)4-3-5-10(12)13/h6-7H,2,5H2,1H3,(H2,12,13)
InChIKeyGYBWTZBOPHNBLR-UHFFFAOYSA-N
XLogP1.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate (CID 170473302) is ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C#CCC(N)=O)s1.
What is the InChIKey of ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is GYBWTZBOPHNBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)9-7-6-8(16-9)4-3-5-10(12)13/h6-7H,2,5H2,1H3,(H2,12,13).
What are the key properties of ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate?
ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 170473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).