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

C18H21N2O3S+ — CID 7057836

IUPAC[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3cccs3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-14-7-5-13(6-8-14)20-17(21)12-16(18(20)22)19-10-9-15-4-3-11-24-15/h3-8,11,16,19H,2,9-10,12H2,1H3/p+1/t16-/m0/s1
InChIKeyQPXMXFBIRQANAK-INIZCTEOSA-O
MW345.44 g/mol
LogP1.58
Rot. Bonds7

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

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium (PubChem CID 7057836) has the molecular formula C18H21N2O3S+ and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium.

Molecular Properties

Compound Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
PubChem CID7057836
Molecular FormulaC18H21N2O3S+
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3cccs3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-14-7-5-13(6-8-14)20-17(21)12-16(18(20)22)19-10-9-15-4-3-11-24-15/h3-8,11,16,19H,2,9-10,12H2,1H3/p+1/t16-/m0/s1
InChIKeyQPXMXFBIRQANAK-INIZCTEOSA-O
XLogP1.58
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057838
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057832
[(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
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7448625
(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
[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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium?
The IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium (CID 7057836) is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium.
What is the SMILES notation for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium?
The canonical SMILES for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium is CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3cccs3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium?
The InChIKey is QPXMXFBIRQANAK-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-14-7-5-13(6-8-14)20-17(21)12-16(18(20)22)19-10-9-15-4-3-11-24-15/h3-8,11,16,19H,2,9-10,12H2,1H3/p+1/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium?
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium has a molecular weight of 345.44 g/mol, XLogP of 1.58, 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-thiophen-2-ylethyl)azanium is sourced from PubChem (CID 7057836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).