bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium

C30H32N8O8S4 — CID 139146491

IUPACbis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O
InChIInChI=1S/2C13H11N3O4S2.C4H10N2/c2*1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20;1-2-6-4-3-5-1/h2*2-7,17H,1H3,(H,14,15,18);5-6H,1-4H2
InChIKeyJWWAVJNETYUSKF-UHFFFAOYSA-N
MW760.90 g/mol
LogP-1.98
Rot. Bonds4

About bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium

bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium (PubChem CID 139146491) has the molecular formula C30H32N8O8S4 and a molecular weight of 760.90 g/mol. Its IUPAC name is bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium.

Molecular Properties

Compound Namebis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium
PubChem CID139146491
Molecular FormulaC30H32N8O8S4
Molecular Weight760.90 g/mol
Exact Mass760.12
IUPAC Namebis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O
InChIInChI=1S/2C13H11N3O4S2.C4H10N2/c2*1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20;1-2-6-4-3-5-1/h2*2-7,17H,1H3,(H,14,15,18);5-6H,1-4H2
InChIKeyJWWAVJNETYUSKF-UHFFFAOYSA-N
XLogP-1.98
TPSA238.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

ethane;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 90963457
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 69171373
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
6-bromo-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 54717105
4-hydroxy-2-methyl-N-(6-methyl-2-pyridinyl)-1,1-dioxothieno[2,3-e]thiazine-3-carboxamide
CID 54694104
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-e]thiazine-3-carboxamide
CID 54677412
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
4-hydroxy-2-methyl-1,1-dioxo-N-(3,4,5,6-tetradeuterio-2-pyridinyl)thieno[2,3-e]thiazine-3-carboxamide
CID 71752364
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
CID 54725726
(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
CID 2820480
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium?
The IUPAC name of bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium (CID 139146491) is bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium.
What is the SMILES notation for bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium?
The canonical SMILES for bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O.
What is the InChIKey of bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium?
The InChIKey is JWWAVJNETYUSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11N3O4S2.C4H10N2/c2*1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20;1-2-6-4-3-5-1/h2*2-7,17H,1H3,(H,14,15,18);5-6H,1-4H2.
What are the key properties of bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium?
bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium has a molecular weight of 760.90 g/mol, XLogP of -1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-olate);piperazine-1,4-diium is sourced from PubChem (CID 139146491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).