1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

C16H18N2O4S — CID 6493197

IUPAC1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1
InChIInChI=1S/C16H18N2O4S/c1-22-12-4-2-11(3-5-12)18-9-10(8-14(18)19)15(20)17-13-6-7-23-16(13)21/h2-5,10,13H,6-9H2,1H3,(H,17,20)
InChIKeyRIIUVDSZFGQUCH-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.20
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (PubChem CID 6493197) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
PubChem CID6493197
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1
InChIInChI=1S/C16H18N2O4S/c1-22-12-4-2-11(3-5-12)18-9-10(8-14(18)19)15(20)17-13-6-7-23-16(13)21/h2-5,10,13H,6-9H2,1H3,(H,17,20)
InChIKeyRIIUVDSZFGQUCH-UHFFFAOYSA-N
XLogP1.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (CID 6493197) is 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is RIIUVDSZFGQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-22-12-4-2-11(3-5-12)18-9-10(8-14(18)19)15(20)17-13-6-7-23-16(13)21/h2-5,10,13H,6-9H2,1H3,(H,17,20).
What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 6493197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).