(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one

C21H21N3OS — CID 7080684

IUPAC(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC=CCn1c([C@@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-3-11-23-19-10-5-4-9-18(19)22-21(23)15-12-20(25)24(14-15)16-7-6-8-17(13-16)26-2/h3-10,13,15H,1,11-12,14H2,2H3/t15-/m1/s1
InChIKeyHJUGGMLDQGLBCR-OAHLLOKOSA-N
MW363.49 g/mol
LogP4.46
Rot. Bonds5

About (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one

(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 7080684) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID7080684
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC=CCn1c([C@@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-3-11-23-19-10-5-4-9-18(19)22-21(23)15-12-20(25)24(14-15)16-7-6-8-17(13-16)26-2/h3-10,13,15H,1,11-12,14H2,2H3/t15-/m1/s1
InChIKeyHJUGGMLDQGLBCR-OAHLLOKOSA-N
XLogP4.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one 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

(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812744
(4R)-4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080692
(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40698878
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40852547
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
(4S)-1-(2-fluorophenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080526
1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964882
(4R)-4-(1-prop-2-enylbenzimidazol-2-yl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 7080505
(4R)-1-(2,5-dimethylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 6941306
(4S)-1-tert-butyl-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7366365
1-(3-bromophenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242612

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one (CID 7080684) is (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one is C=CCn1c([C@@H]2CC(=O)N(c3cccc(SC)c3)C2)nc2ccccc21.
What is the InChIKey of (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is HJUGGMLDQGLBCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-3-11-23-19-10-5-4-9-18(19)22-21(23)15-12-20(25)24(14-15)16-7-6-8-17(13-16)26-2/h3-10,13,15H,1,11-12,14H2,2H3/t15-/m1/s1.
What are the key properties of (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 363.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 7080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).