2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile

C11H10N2O3S — CID 84633713

IUPAC2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)NC1CS(=O)(=O)CC1O2
InChIInChI=1S/C11H10N2O3S/c12-4-7-1-2-10-8(3-7)13-9-5-17(14,15)6-11(9)16-10/h1-3,9,11,13H,5-6H2
InChIKeyDIHBQBFTUZWCAB-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.53
Rot. Bonds

About 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile

2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile (PubChem CID 84633713) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile
PubChem CID84633713
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)NC1CS(=O)(=O)CC1O2
InChIInChI=1S/C11H10N2O3S/c12-4-7-1-2-10-8(3-7)13-9-5-17(14,15)6-11(9)16-10/h1-3,9,11,13H,5-6H2
InChIKeyDIHBQBFTUZWCAB-UHFFFAOYSA-N
XLogP0.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile with MolForge

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Related Compounds

3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
CID 84624877
7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
CID 114286986
3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837641
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 84619986
4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile
CID 2799099
3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837628
3-pyridin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837631
3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837632
2-fluoro-1,3-benzodioxole-5-carbonitrile
CID 150465599
6-cyano-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130001280
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
CID 10535622
8-chloro-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825530

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile?
The IUPAC name of 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile (CID 84633713) is 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile.
What is the SMILES notation for 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile?
The canonical SMILES for 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile is N#Cc1ccc2c(c1)NC1CS(=O)(=O)CC1O2.
What is the InChIKey of 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile?
The InChIKey is DIHBQBFTUZWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c12-4-7-1-2-10-8(3-7)13-9-5-17(14,15)6-11(9)16-10/h1-3,9,11,13H,5-6H2.
What are the key properties of 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile?
2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile has a molecular weight of 250.28 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile is sourced from PubChem (CID 84633713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).