ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate

C11H11Cl3N2O4S — CID 156523807

IUPACethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate
SMILESCCOC(=O)C(CC(N)=O)NC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl3N2O4S/c1-2-20-11(19)4(3-5(15)17)16-10(18)8-6(12)7(13)9(14)21-8/h4H,2-3H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDBRBDYZZTINBBF-UHFFFAOYSA-N
MW373.65 g/mol
LogP2.25
Rot. Bonds6

About ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate

ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate (PubChem CID 156523807) has the molecular formula C11H11Cl3N2O4S and a molecular weight of 373.65 g/mol. Its IUPAC name is ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate
PubChem CID156523807
Molecular FormulaC11H11Cl3N2O4S
Molecular Weight373.65 g/mol
Exact Mass371.95
IUPAC Nameethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate
SMILESCCOC(=O)C(CC(N)=O)NC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl3N2O4S/c1-2-20-11(19)4(3-5(15)17)16-10(18)8-6(12)7(13)9(14)21-8/h4H,2-3H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDBRBDYZZTINBBF-UHFFFAOYSA-N
XLogP2.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.65
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate (CID 156523807) is ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate is CCOC(=O)C(CC(N)=O)NC(=O)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate?
The InChIKey is DBRBDYZZTINBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O4S/c1-2-20-11(19)4(3-5(15)17)16-10(18)8-6(12)7(13)9(14)21-8/h4H,2-3H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate?
ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate has a molecular weight of 373.65 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 156523807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).