4-Oxo-3-thiophen-2-ylmethyl-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid|4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|4-oxo-3-(thio...

General Information

Structure

Molecular Formula

C₁₄H₁₃NO₄S

Molecular Mass

291.32232

Exact Mass

291.0565289

Charge

InChI

InChI=1S/C14H13NO4S/c16-12-11-10(13(17)18)9-3-4-14(11,19-9)7-15(12)6-8-2-1-5-20-8/h1-5,9-11H,6-7H2,(H,17,18)

InChIKey

UDUGSHGYQZDWDK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1cccs1)O2

Isomeric Smiles

C1=CC2C(C3C1(O2)CN(C3=O)Cc1sccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

4.4515705

H Acceptors

H Donor

LogD (pH = 5.5)

-0.2913202

LogD (pH = 7.4)

-2.0548382

Log P

0.7928835

Molar Refractivity

71.454

Polarizability

27.503965

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Oxo-3-thiophen-2-ylmethyl-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC name

4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

IUPAC Traditional name

4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD04116079

PubChem SID

160976912

PubChem CID

2771610

Registration numbers

Properties

Safety Information

TSCA Listed