3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile

C16H16N2O3S — CID 96695092

IUPAC3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile
SMILESC=CCN1C(=O)COc2ccc(C(=O)CSCCC#N)cc21
InChIInChI=1S/C16H16N2O3S/c1-2-7-18-13-9-12(14(19)11-22-8-3-6-17)4-5-15(13)21-10-16(18)20/h2,4-5,9H,1,3,7-8,10-11H2
InChIKeyYVGHNEJHBZEBOV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile

3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile (PubChem CID 96695092) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile
PubChem CID96695092
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile
SMILESC=CCN1C(=O)COc2ccc(C(=O)CSCCC#N)cc21
InChIInChI=1S/C16H16N2O3S/c1-2-7-18-13-9-12(14(19)11-22-8-3-6-17)4-5-15(13)21-10-16(18)20/h2,4-5,9H,1,3,7-8,10-11H2
InChIKeyYVGHNEJHBZEBOV-UHFFFAOYSA-N
XLogP2.43
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408553
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408526
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408547
6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408544
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
CID 7747573
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile?
The IUPAC name of 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile (CID 96695092) is 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile?
The canonical SMILES for 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile is C=CCN1C(=O)COc2ccc(C(=O)CSCCC#N)cc21.
What is the InChIKey of 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile?
The InChIKey is YVGHNEJHBZEBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-7-18-13-9-12(14(19)11-22-8-3-6-17)4-5-15(13)21-10-16(18)20/h2,4-5,9H,1,3,7-8,10-11H2.
What are the key properties of 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile?
3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile has a molecular weight of 316.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]sulfanylpropanenitrile is sourced from PubChem (CID 96695092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).