N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide

C16H12BrF2N3O3S — CID 55997995

IUPACN'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccc(Br)s1
InChIInChI=1S/C16H12BrF2N3O3S/c17-13-2-1-12(26-13)16(25)21-20-15(24)8-3-14(23)22(7-8)11-5-9(18)4-10(19)6-11/h1-2,4-6,8H,3,7H2,(H,20,24)(H,21,25)
InChIKeyQUNBUDOLCINPAG-UHFFFAOYSA-N
MW444.26 g/mol
LogP2.60
Rot. Bonds3

About N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide

N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 55997995) has the molecular formula C16H12BrF2N3O3S and a molecular weight of 444.26 g/mol. Its IUPAC name is N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID55997995
Molecular FormulaC16H12BrF2N3O3S
Molecular Weight444.26 g/mol
Exact Mass442.98
IUPAC NameN'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccc(Br)s1
InChIInChI=1S/C16H12BrF2N3O3S/c17-13-2-1-12(26-13)16(25)21-20-15(24)8-3-14(23)22(7-8)11-5-9(18)4-10(19)6-11/h1-2,4-6,8H,3,7H2,(H,20,24)(H,21,25)
InChIKeyQUNBUDOLCINPAG-UHFFFAOYSA-N
XLogP2.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 55997995) is N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide is O=C(NNC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccc(Br)s1.
What is the InChIKey of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is QUNBUDOLCINPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N3O3S/c17-13-2-1-12(26-13)16(25)21-20-15(24)8-3-14(23)22(7-8)11-5-9(18)4-10(19)6-11/h1-2,4-6,8H,3,7H2,(H,20,24)(H,21,25).
What are the key properties of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 444.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 55997995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).