1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide

C22H24N2O3S — CID 43030785

IUPAC1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1
InChIInChI=1S/C22H24N2O3S/c1-4-11-28-20-8-6-5-7-17(20)23-22(26)16-13-21(25)24(14-16)18-12-15(2)9-10-19(18)27-3/h4-10,12,16H,1,11,13-14H2,2-3H3,(H,23,26)
InChIKeyIELSGOWEGISWQU-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.27
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide

1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide (PubChem CID 43030785) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide
PubChem CID43030785
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1
InChIInChI=1S/C22H24N2O3S/c1-4-11-28-20-8-6-5-7-17(20)23-22(26)16-13-21(25)24(14-16)18-12-15(2)9-10-19(18)27-3/h4-10,12,16H,1,11,13-14H2,2-3H3,(H,23,26)
InChIKeyIELSGOWEGISWQU-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-fluorophenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 30997521
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3R)-N-(2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9098300
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55676823
1-(2-methoxy-5-methylphenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900330
(3S)-1-(2,4-dimethylphenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056213
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
butyl 2-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108788303
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 9107582
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
prop-2-enyl 2-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108788354

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide (CID 43030785) is 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide is C=CCSc1ccccc1NC(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IELSGOWEGISWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-11-28-20-8-6-5-7-17(20)23-22(26)16-13-21(25)24(14-16)18-12-15(2)9-10-19(18)27-3/h4-10,12,16H,1,11,13-14H2,2-3H3,(H,23,26).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide?
1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-prop-2-enylsulfanylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 43030785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).