1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione

C17H16ClN3O3S — CID 8626752

IUPAC1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2cc3ccc(SC)cc3nc2Cl)C1=O
InChIInChI=1S/C17H16ClN3O3S/c1-3-6-20-15(22)16(23)21(17(20)24)9-11-7-10-4-5-12(25-2)8-13(10)19-14(11)18/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyZGNDIOQCJQQTFR-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.31
Rot. Bonds5

About 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione

1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 8626752) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID8626752
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2cc3ccc(SC)cc3nc2Cl)C1=O
InChIInChI=1S/C17H16ClN3O3S/c1-3-6-20-15(22)16(23)21(17(20)24)9-11-7-10-4-5-12(25-2)8-13(10)19-14(11)18/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyZGNDIOQCJQQTFR-UHFFFAOYSA-N
XLogP3.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione (CID 8626752) is 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(Cc2cc3ccc(SC)cc3nc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is ZGNDIOQCJQQTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-3-6-20-15(22)16(23)21(17(20)24)9-11-7-10-4-5-12(25-2)8-13(10)19-14(11)18/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 377.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 8626752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).