N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C20H24N2O4S2 — CID 86886765

IUPACN-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)N(C)CCS(C)(=O)=O)C2c2cccs2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-14-6-8-15(9-7-14)22-18(23)13-16(19(22)17-5-4-11-27-17)20(24)21(2)10-12-28(3,25)26/h4-9,11,16,19H,10,12-13H2,1-3H3
InChIKeyWJCPYKQNLVRXOL-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.65
Rot. Bonds6

About N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 86886765) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID86886765
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)N(C)CCS(C)(=O)=O)C2c2cccs2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-14-6-8-15(9-7-14)22-18(23)13-16(19(22)17-5-4-11-27-17)20(24)21(2)10-12-28(3,25)26/h4-9,11,16,19H,10,12-13H2,1-3H3
InChIKeyWJCPYKQNLVRXOL-UHFFFAOYSA-N
XLogP2.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 86886765) is N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)CC(C(=O)N(C)CCS(C)(=O)=O)C2c2cccs2)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is WJCPYKQNLVRXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14-6-8-15(9-7-14)22-18(23)13-16(19(22)17-5-4-11-27-17)20(24)21(2)10-12-28(3,25)26/h4-9,11,16,19H,10,12-13H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86886765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).