(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C16H14ClN3O2S — CID 7393389

IUPAC(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1ccc(Cl)s1
InChIInChI=1S/C16H14ClN3O2S/c17-13-7-6-11(23-13)8-19-20-16(22)14-12(9-18-15(14)21)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,21)(H,20,22)/b19-8-/t12-,14-/m1/s1
InChIKeyPLHMXBHYYNWJTI-BTYIBWSKSA-N
MW347.83 g/mol
LogP2.38
Rot. Bonds4

About (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 7393389) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID7393389
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1ccc(Cl)s1
InChIInChI=1S/C16H14ClN3O2S/c17-13-7-6-11(23-13)8-19-20-16(22)14-12(9-18-15(14)21)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,21)(H,20,22)/b19-8-/t12-,14-/m1/s1
InChIKeyPLHMXBHYYNWJTI-BTYIBWSKSA-N
XLogP2.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 52.38
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

(3S,4R)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5406050
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40606384
(3S,4R)-N-[(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1224904
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992296
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 39858118
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 7393389) is (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1ccc(Cl)s1.
What is the InChIKey of (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is PLHMXBHYYNWJTI-BTYIBWSKSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c17-13-7-6-11(23-13)8-19-20-16(22)14-12(9-18-15(14)21)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,21)(H,20,22)/b19-8-/t12-,14-/m1/s1.
What are the key properties of (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 347.83 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 7393389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).