methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate

C20H18FN3O4S — CID 2872957

IUPACmethyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-28-18(26)12-23(20(29)22-14-9-7-13(21)8-10-14)16-11-17(25)24(19(16)27)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,22,29)
InChIKeyRLSZCIAUBXKBPJ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.33
Rot. Bonds5

About methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate

methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate (PubChem CID 2872957) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate
PubChem CID2872957
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Namemethyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-28-18(26)12-23(20(29)22-14-9-7-13(21)8-10-14)16-11-17(25)24(19(16)27)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,22,29)
InChIKeyRLSZCIAUBXKBPJ-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate?
The IUPAC name of methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate (CID 2872957) is methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate?
The canonical SMILES for methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate is COC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate?
The InChIKey is RLSZCIAUBXKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-28-18(26)12-23(20(29)22-14-9-7-13(21)8-10-14)16-11-17(25)24(19(16)27)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,22,29).
What are the key properties of methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate?
methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate has a molecular weight of 415.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-fluorophenyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 2872957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).