CAS 98827-44-2|methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate|methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate|Methy...

General Information

Structure

Molecular Formula

C₈H₇NO₅S₂

Molecular Mass

261.27488

Exact Mass

260.97656433

Charge

InChI

InChI=1S/C8H7NO5S2/c1-14-8(11)5-6(10)7-4(2-3-15-7)16(12,13)9-5/h2-3,9-10H,1H3

InChIKey

QHDGDSKIUCBIGS-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C1=C(O)c2c(S(=O)(=O)N1)ccs2

Isomeric Smiles

S1(=O)(=O)c2c(C(=C(N1)C(=O)OC)O)scc2

Calculated Properties

JChem

Acid pKa

2.1385791

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4756272

LogD (pH = 7.4)

-2.7971673

Log P

0.24580857

Molar Refractivity

57.3719

Polarizability

22.404335

Polar Surface Area

92.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate methyl 4-hydroxy-1,1-dioxo-2H-1λ⁶,5,2-thieno[2,3-e][1λ⁶,2]thiazine-3-carboxylate

IUPAC Traditional name

methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate methyl 4-hydroxy-1,1-dioxo-2H-1λ⁶,5,2-thieno[2,3-e][1λ⁶,2]thiazine-3-carboxylate

Synonyms

Methyl 4-hydroxy-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number