(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide

C21H23ClN2O4S — CID 26820068

IUPAC(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@H](C(=O)NCCSc3ccccc3)CC2=O)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-27-18-12-19(28-2)17(11-16(18)22)24-13-14(10-20(24)25)21(26)23-8-9-29-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyGHSYERVDBZHGLI-CQSZACIVSA-N
MW434.95 g/mol
LogP3.62
Rot. Bonds8

About (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide

(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide (PubChem CID 26820068) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
PubChem CID26820068
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@H](C(=O)NCCSc3ccccc3)CC2=O)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-27-18-12-19(28-2)17(11-16(18)22)24-13-14(10-20(24)25)21(26)23-8-9-29-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyGHSYERVDBZHGLI-CQSZACIVSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)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

1-(5-chloro-2,4-dimethoxyphenyl)-N-[cyclopropyl(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43037306
1-(4-chloro-2,5-dimethoxyphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113191430
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 26003271
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26268983
1-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113191493
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634684
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 26360848
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 42057854
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 71844596
(3R)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29127931

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide (CID 26820068) is (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide is COc1cc(OC)c(N2C[C@H](C(=O)NCCSc3ccccc3)CC2=O)cc1Cl.
What is the InChIKey of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide?
The InChIKey is GHSYERVDBZHGLI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-27-18-12-19(28-2)17(11-16(18)22)24-13-14(10-20(24)25)21(26)23-8-9-29-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide?
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 26820068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).