7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile

C12H14N2O2S — CID 84633784

IUPAC7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
SMILESCCc1ccc2c(c1)S(=O)(=O)CC(C#N)N2C
InChIInChI=1S/C12H14N2O2S/c1-3-9-4-5-11-12(6-9)17(15,16)8-10(7-13)14(11)2/h4-6,10H,3,8H2,1-2H3
InChIKeyGOJBHLUYVCKQJB-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.36
Rot. Bonds1

About 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile

7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile (PubChem CID 84633784) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
PubChem CID84633784
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
SMILESCCc1ccc2c(c1)S(=O)(=O)CC(C#N)N2C
InChIInChI=1S/C12H14N2O2S/c1-3-9-4-5-11-12(6-9)17(15,16)8-10(7-13)14(11)2/h4-6,10H,3,8H2,1-2H3
InChIKeyGOJBHLUYVCKQJB-UHFFFAOYSA-N
XLogP1.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619871
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84639487
(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84629754
6-ethyl-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 84623301
2-cyclopropyl-6-ethyl-1-methyl-3,4-dihydro-2H-quinoline
CID 146650258
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84646296
(2S)-6-ethyl-1,2,3-trimethyl-3,4-dihydro-2H-quinoline
CID 144701726
7-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84621580
3-ethyl-9H-thioxanthene 10,10-dioxide
CID 157269849
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
6-ethyl-2H-thiochromene 1,1-dioxide
CID 70801776
1-(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-2-yl)-N-methylmethanamine
CID 84623138

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile?
The IUPAC name of 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile (CID 84633784) is 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile is CCc1ccc2c(c1)S(=O)(=O)CC(C#N)N2C.
What is the InChIKey of 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile?
The InChIKey is GOJBHLUYVCKQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-9-4-5-11-12(6-9)17(15,16)8-10(7-13)14(11)2/h4-6,10H,3,8H2,1-2H3.
What are the key properties of 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile?
7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84633784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).