1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

C20H24N2O4S2 — CID 47023932

IUPAC1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCSCc3ccsc3)CC2=O)c1
InChIInChI=1S/C20H24N2O4S2/c1-25-16-3-4-18(26-2)17(10-16)22-11-15(9-19(22)23)20(24)21-6-8-28-13-14-5-7-27-12-14/h3-5,7,10,12,15H,6,8-9,11,13H2,1-2H3,(H,21,24)
InChIKeyBAKPRYACUGKOBQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.17
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 47023932) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID47023932
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCSCc3ccsc3)CC2=O)c1
InChIInChI=1S/C20H24N2O4S2/c1-25-16-3-4-18(26-2)17(10-16)22-11-15(9-19(22)23)20(24)21-6-8-28-13-14-5-7-27-12-14/h3-5,7,10,12,15H,6,8-9,11,13H2,1-2H3,(H,21,24)
InChIKeyBAKPRYACUGKOBQ-UHFFFAOYSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-1-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94039761
1-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84504606
(3R)-1-(2,5-dimethoxyphenyl)-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9394742
3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
CID 9396235
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188452
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 9317880
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
(3R)-N-tert-butyl-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394386

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (CID 47023932) is 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is COc1ccc(OC)c(N2CC(C(=O)NCCSCc3ccsc3)CC2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is BAKPRYACUGKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-25-16-3-4-18(26-2)17(10-16)22-11-15(9-19(22)23)20(24)21-6-8-28-13-14-5-7-27-12-14/h3-5,7,10,12,15H,6,8-9,11,13H2,1-2H3,(H,21,24).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 47023932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).