4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile

C16H18N2O3S — CID 96695195

IUPAC4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
SMILESCCN1C(=O)COc2ccc(C(=O)CSCCCC#N)cc21
InChIInChI=1S/C16H18N2O3S/c1-2-18-13-9-12(5-6-15(13)21-10-16(18)20)14(19)11-22-8-4-3-7-17/h5-6,9H,2-4,8,10-11H2,1H3
InChIKeyJALFLLIALJNGAB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.65
Rot. Bonds7

About 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile

4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile (PubChem CID 96695195) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
PubChem CID96695195
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
SMILESCCN1C(=O)COc2ccc(C(=O)CSCCCC#N)cc21
InChIInChI=1S/C16H18N2O3S/c1-2-18-13-9-12(5-6-15(13)21-10-16(18)20)14(19)11-22-8-4-3-7-17/h5-6,9H,2-4,8,10-11H2,1H3
InChIKeyJALFLLIALJNGAB-UHFFFAOYSA-N
XLogP2.65
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile with MolForge

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Related Compounds

3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile
CID 96695092
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 46304628
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
CID 7747573

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile?
The IUPAC name of 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile (CID 96695195) is 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile?
The canonical SMILES for 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile is CCN1C(=O)COc2ccc(C(=O)CSCCCC#N)cc21.
What is the InChIKey of 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile?
The InChIKey is JALFLLIALJNGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-18-13-9-12(5-6-15(13)21-10-16(18)20)14(19)11-22-8-4-3-7-17/h5-6,9H,2-4,8,10-11H2,1H3.
What are the key properties of 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile?
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile has a molecular weight of 318.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile is sourced from PubChem (CID 96695195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).