S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H22ClN3O4S — CID 56529741

IUPACS-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)CC1=O
InChIInChI=1S/C21H22ClN3O4S/c1-24(2)21(28)30-16-7-5-15(6-8-16)23-20(27)13-10-19(26)25(12-13)17-11-14(22)4-9-18(17)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,27)
InChIKeyOOVVIFVUPWGVHO-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.11
Rot. Bonds5

About S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529741) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529741
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameS-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)CC1=O
InChIInChI=1S/C21H22ClN3O4S/c1-24(2)21(28)30-16-7-5-15(6-8-16)23-20(27)13-10-19(26)25(12-13)17-11-14(22)4-9-18(17)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,27)
InChIKeyOOVVIFVUPWGVHO-UHFFFAOYSA-N
XLogP4.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119419417
(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8702152
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 17498458
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
1-(5-chloro-2-methoxyphenyl)-N-(4-cyclopentylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611103
1-(2,5-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46587267
(3R)-1-(2,5-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8550882
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502369
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 42651327
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-3-carboxamide
CID 55483902
N-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188478

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529741) is S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is COc1ccc(Cl)cc1N1CC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)CC1=O.
What is the InChIKey of S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is OOVVIFVUPWGVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-24(2)21(28)30-16-7-5-15(6-8-16)23-20(27)13-10-19(26)25(12-13)17-11-14(22)4-9-18(17)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,27).
What are the key properties of S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 447.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).