2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C20H26N2O3S — CID 78824473

IUPAC2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2c(C)cc(CC(=O)NC3(C)CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H26N2O3S/c1-14-5-7-18(8-6-14)22-15(2)11-17(16(22)3)12-19(23)21-20(4)9-10-26(24,25)13-20/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23)
InChIKeyKYMFHENUOPUSRG-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.64
Rot. Bonds4

About 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 78824473) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID78824473
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2c(C)cc(CC(=O)NC3(C)CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H26N2O3S/c1-14-5-7-18(8-6-14)22-15(2)11-17(16(22)3)12-19(23)21-20(4)9-10-26(24,25)13-20/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23)
InChIKeyKYMFHENUOPUSRG-UHFFFAOYSA-N
XLogP2.64
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide 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

N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)-4-(1H-pyrrol-1-yl)benzamide
CID 45808645
2-[1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetamide
CID 68803242
2-[2-Methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide
CID 68805804
4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide
CID 31930671
1-(2-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide
CID 47020892
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide
CID 51112500
1-(4-fluorophenyl)-2,5-dimethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrrole-3-carboxamide
CID 52173297
1-(4-fluorophenyl)-2,5-dimethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrole-3-carboxamide
CID 52173298
1-(2-fluorophenyl)-2,5-dimethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrrole-3-carboxamide
CID 52179386
1-(2-fluorophenyl)-2,5-dimethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrole-3-carboxamide
CID 52179387
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 134005259
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
CID 51113195

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 78824473) is 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(-n2c(C)cc(CC(=O)NC3(C)CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KYMFHENUOPUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-14-5-7-18(8-6-14)22-15(2)11-17(16(22)3)12-19(23)21-20(4)9-10-26(24,25)13-20/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,23).
What are the key properties of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 374.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 78824473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).