4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one

C19H20N2O3S — CID 16864002

IUPAC4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(SCCCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-14-8-10-15(11-9-14)25-12-4-7-19(23)21-13-18(22)20-16-5-2-3-6-17(16)21/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,22)
InChIKeyJDNTXZIIMBPPKC-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.55
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one

4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 16864002) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID16864002
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(SCCCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-14-8-10-15(11-9-14)25-12-4-7-19(23)21-13-18(22)20-16-5-2-3-6-17(16)21/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,22)
InChIKeyJDNTXZIIMBPPKC-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 42477601
N-(4-methoxyphenyl)-N-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]methanesulfonamide
CID 100552562
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 2438205
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4817791
(5R)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]imidazolidine-2,4-dione
CID 41176825
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082
4-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2441284
4-[2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089256
ethane;4-(3-phenylmethoxypropanoyl)-1,3-dihydroquinoxalin-2-one
CID 163261620

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one (CID 16864002) is 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one is COc1ccc(SCCCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is JDNTXZIIMBPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-24-14-8-10-15(11-9-14)25-12-4-7-19(23)21-13-18(22)20-16-5-2-3-6-17(16)21/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,22).
What are the key properties of 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one?
4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 356.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 16864002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).