4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide

C13H15BrN2O4S — CID 122160671

IUPAC4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCOCCN1C(=O)CCC1=O)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O4S/c14-9-7-10(21-8-9)13(19)15-3-5-20-6-4-16-11(17)1-2-12(16)18/h7-8H,1-6H2,(H,15,19)
InChIKeyYFWGUUFREGXZQN-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.41
Rot. Bonds7

About 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide (PubChem CID 122160671) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide
PubChem CID122160671
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCOCCN1C(=O)CCC1=O)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O4S/c14-9-7-10(21-8-9)13(19)15-3-5-20-6-4-16-11(17)1-2-12(16)18/h7-8H,1-6H2,(H,15,19)
InChIKeyYFWGUUFREGXZQN-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide (CID 122160671) is 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide is O=C(NCCOCCN1C(=O)CCC1=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide?
The InChIKey is YFWGUUFREGXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c14-9-7-10(21-8-9)13(19)15-3-5-20-6-4-16-11(17)1-2-12(16)18/h7-8H,1-6H2,(H,15,19).
What are the key properties of 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide has a molecular weight of 375.24 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 122160671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).