1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide

C16H16ClN3O2S — CID 86829744

IUPAC1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CCSC1
InChIInChI=1S/C16H16ClN3O2S/c17-11-1-3-12(4-2-11)20-7-5-13(15(20)22)14(21)19-16(9-18)6-8-23-10-16/h1-4,13H,5-8,10H2,(H,19,21)
InChIKeyLTEYSPMEWOEAOZ-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 86829744) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID86829744
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CCSC1
InChIInChI=1S/C16H16ClN3O2S/c17-11-1-3-12(4-2-11)20-7-5-13(15(20)22)14(21)19-16(9-18)6-8-23-10-16/h1-4,13H,5-8,10H2,(H,19,21)
InChIKeyLTEYSPMEWOEAOZ-UHFFFAOYSA-N
XLogP2.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide (CID 86829744) is 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide is N#CC1(NC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CCSC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is LTEYSPMEWOEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-11-1-3-12(4-2-11)20-7-5-13(15(20)22)14(21)19-16(9-18)6-8-23-10-16/h1-4,13H,5-8,10H2,(H,19,21).
What are the key properties of 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86829744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).