N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C17H16BrN3O2S — CID 73172051

IUPACN-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCC(=NNC(=O)C1C(=O)NCC1c1ccccc1)c1cc(Br)cs1
InChIInChI=1S/C17H16BrN3O2S/c1-10(14-7-12(18)9-24-14)20-21-17(23)15-13(8-19-16(15)22)11-5-3-2-4-6-11/h2-7,9,13,15H,8H2,1H3,(H,19,22)(H,21,23)
InChIKeySFXGSYGYHLVQPC-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.88
Rot. Bonds4

About N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 73172051) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID73172051
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCC(=NNC(=O)C1C(=O)NCC1c1ccccc1)c1cc(Br)cs1
InChIInChI=1S/C17H16BrN3O2S/c1-10(14-7-12(18)9-24-14)20-21-17(23)15-13(8-19-16(15)22)11-5-3-2-4-6-11/h2-7,9,13,15H,8H2,1H3,(H,19,22)(H,21,23)
InChIKeySFXGSYGYHLVQPC-UHFFFAOYSA-N
XLogP2.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11961320
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992296
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992199
N-[(Z)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992203
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992394
(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1015447
(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822739
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822738
(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 73172051) is N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is CC(=NNC(=O)C1C(=O)NCC1c1ccccc1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is SFXGSYGYHLVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-10(14-7-12(18)9-24-14)20-21-17(23)15-13(8-19-16(15)22)11-5-3-2-4-6-11/h2-7,9,13,15H,8H2,1H3,(H,19,22)(H,21,23).
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 406.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 73172051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).