(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide

C16H14N2O3S — CID 146162058

IUPAC(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide
SMILESC=C[C@H]1c2ccccc2N[C@@H]2c3ccccc3OS(=O)(=O)N21
InChIInChI=1S/C16H14N2O3S/c1-2-14-11-7-3-5-9-13(11)17-16-12-8-4-6-10-15(12)21-22(19,20)18(14)16/h2-10,14,16-17H,1H2/t14-,16-/m0/s1
InChIKeyCAROECMTWKPITO-HOCLYGCPSA-N
MW314.37 g/mol
LogP2.98
Rot. Bonds1

About (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide

(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide (PubChem CID 146162058) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide.

Molecular Properties

Compound Name(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide
PubChem CID146162058
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide
SMILESC=C[C@H]1c2ccccc2N[C@@H]2c3ccccc3OS(=O)(=O)N21
InChIInChI=1S/C16H14N2O3S/c1-2-14-11-7-3-5-9-13(11)17-16-12-8-4-6-10-15(12)21-22(19,20)18(14)16/h2-10,14,16-17H,1H2/t14-,16-/m0/s1
InChIKeyCAROECMTWKPITO-HOCLYGCPSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol
CID 134968902
(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
CID 138983450
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]ethanol
CID 134968861
(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 134963054
4-prop-2-enyl-3,4-dihydro-1H-quinazolin-2-one
CID 54023611
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
6-ethenyl-5-methyl-5,6,6a,7-tetrahydrobenzimidazolo[1,2-a]quinoline
CID 138482559
N-prop-2-enyl-9H-xanthen-9-amine
CID 43344194
(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 143582552
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(2S,3S)-2,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroquinoxaline
CID 743025

Frequently Asked Questions

What is the IUPAC name of (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide?
The IUPAC name of (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide (CID 146162058) is (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide.
What is the SMILES notation for (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide?
The canonical SMILES for (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide is C=C[C@H]1c2ccccc2N[C@@H]2c3ccccc3OS(=O)(=O)N21.
What is the InChIKey of (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide?
The InChIKey is CAROECMTWKPITO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-14-11-7-3-5-9-13(11)17-16-12-8-4-6-10-15(12)21-22(19,20)18(14)16/h2-10,14,16-17H,1H2/t14-,16-/m0/s1.
What are the key properties of (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide?
(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide has a molecular weight of 314.37 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide is sourced from PubChem (CID 146162058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).