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

C19H23N2O3S+ — CID 7057838

IUPAC[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3sccc3C)C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-24-15-6-4-14(5-7-15)21-18(22)12-16(19(21)23)20-10-8-17-13(2)9-11-25-17/h4-7,9,11,16,20H,3,8,10,12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyNKRHHUBHLUNLQN-INIZCTEOSA-O
MW359.47 g/mol
LogP1.89
Rot. Bonds7

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

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium (PubChem CID 7057838) has the molecular formula C19H23N2O3S+ and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
PubChem CID7057838
Molecular FormulaC19H23N2O3S+
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3sccc3C)C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-24-15-6-4-14(5-7-15)21-18(22)12-16(19(21)23)20-10-8-17-13(2)9-11-25-17/h4-7,9,11,16,20H,3,8,10,12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyNKRHHUBHLUNLQN-INIZCTEOSA-O
XLogP1.89
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium with MolForge

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Related Compounds

[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057832
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
CID 7057836
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
CID 7380591
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
(2,4-dichlorophenyl)methyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279544
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7448625
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
CID 6923624
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium (CID 7057838) is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium.
What is the SMILES notation for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The canonical SMILES for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium is CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3sccc3C)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
The InChIKey is NKRHHUBHLUNLQN-INIZCTEOSA-O. The full InChI is InChI=1S/C19H22N2O3S/c1-3-24-15-6-4-14(5-7-15)21-18(22)12-16(19(21)23)20-10-8-17-13(2)9-11-25-17/h4-7,9,11,16,20H,3,8,10,12H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium?
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium has a molecular weight of 359.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium is sourced from PubChem (CID 7057838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).