(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium

C18H19ClN3O3S+ — CID 9171493

IUPAC(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium
SMILESCC[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-2-20(11-14-8-9-15(19)26-14)12-22-17(24)16(23)21(18(22)25)10-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/p+1
InChIKeyMUVJCXZKNKMGRG-UHFFFAOYSA-O
MW392.89 g/mol
LogP1.75
Rot. Bonds7

About (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium

(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium (PubChem CID 9171493) has the molecular formula C18H19ClN3O3S+ and a molecular weight of 392.89 g/mol. Its IUPAC name is (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium.

Molecular Properties

Compound Name(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium
PubChem CID9171493
Molecular FormulaC18H19ClN3O3S+
Molecular Weight392.89 g/mol
Exact Mass392.08
IUPAC Name(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium
SMILESCC[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-2-20(11-14-8-9-15(19)26-14)12-22-17(24)16(23)21(18(22)25)10-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/p+1
InChIKeyMUVJCXZKNKMGRG-UHFFFAOYSA-O
XLogP1.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium?
The IUPAC name of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium (CID 9171493) is (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium.
What is the SMILES notation for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium?
The canonical SMILES for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium is CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium?
The InChIKey is MUVJCXZKNKMGRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-20(11-14-8-9-15(19)26-14)12-22-17(24)16(23)21(18(22)25)10-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/p+1.
What are the key properties of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium?
(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium has a molecular weight of 392.89 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-ethylazanium is sourced from PubChem (CID 9171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).