[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium

C18H21N2O3S+ — CID 7057832

IUPAC[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCc3sccc3C)C2=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-12-8-10-24-16(12)7-9-19-15-11-17(21)20(18(15)22)13-3-5-14(23-2)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyXBXGMRBCFMGAAQ-OAHLLOKOSA-O
MW345.44 g/mol
LogP1.50
Rot. Bonds6

About [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium

[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium (PubChem CID 7057832) has the molecular formula C18H21N2O3S+ and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
PubChem CID7057832
Molecular FormulaC18H21N2O3S+
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCc3sccc3C)C2=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-12-8-10-24-16(12)7-9-19-15-11-17(21)20(18(15)22)13-3-5-14(23-2)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyXBXGMRBCFMGAAQ-OAHLLOKOSA-O
XLogP1.50
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium 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

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057838
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
CID 7057836
2-(1-adamantyloxy)ethyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7122566
2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7122568
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7117747
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The IUPAC name of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium (CID 7057832) is [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium.
What is the SMILES notation for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The canonical SMILES for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium is COc1ccc(N2C(=O)C[C@@H]([NH2+]CCc3sccc3C)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The InChIKey is XBXGMRBCFMGAAQ-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H20N2O3S/c1-12-8-10-24-16(12)7-9-19-15-11-17(21)20(18(15)22)13-3-5-14(23-2)6-4-13/h3-6,8,10,15,19H,7,9,11H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium has a molecular weight of 345.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium is sourced from PubChem (CID 7057832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).