4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid|4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid|3-Methyl...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₂O₃S

Molecular Mass

250.2737

Exact Mass

250.04121319

Charge

InChI

InChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)

InChIKey

CGMSUQZPVGUTNS-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCC1

Isomeric Smiles

c12c(nc3n(c1=O)CCC3)sc(c2C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1604612

H Acceptors

H Donor

LogD (pH = 5.5)

-0.8528559

LogD (pH = 7.4)

-1.9802884

Log P

1.3008399

Molar Refractivity

63.5291

Polarizability

22.72808

Polar Surface Area

69.97

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,⁷]dodeca-3(7),4,8-triene-5-carboxylic acid

IUPAC Traditional name

4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,⁷]dodeca-3(7),4,8-triene-5-carboxylic acid

Synonyms

3-Methyl-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]-thieno[2,3-d]pyrimidine-2-carboxylic acid3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD04624240

PubChem SID

160994339

PubChem CID

2400438

Registration numbers

Properties

Safety Information

MSDS Link