7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one

C16H16N2O2S — CID 43479449

IUPAC7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Sc2cc3c(cc2N)OCC(=O)N3)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-9-3-4-14(10(2)5-9)21-15-7-12-13(6-11(15)17)20-8-16(19)18-12/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyRXDJYUQXXLWJBC-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.37
Rot. Bonds2

About 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one

7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 43479449) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID43479449
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Sc2cc3c(cc2N)OCC(=O)N3)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-9-3-4-14(10(2)5-9)21-15-7-12-13(6-11(15)17)20-8-16(19)18-12/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyRXDJYUQXXLWJBC-UHFFFAOYSA-N
XLogP3.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 62267305
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 61219502
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342929
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
6-(2-amino-5-methylanilino)-4H-1,4-benzoxazin-3-one
CID 115126225
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one (CID 43479449) is 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one is Cc1ccc(Sc2cc3c(cc2N)OCC(=O)N3)c(C)c1.
What is the InChIKey of 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RXDJYUQXXLWJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-3-4-14(10(2)5-9)21-15-7-12-13(6-11(15)17)20-8-16(19)18-12/h3-7H,8,17H2,1-2H3,(H,18,19).
What are the key properties of 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one?
7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 300.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).