tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-11-carboxylate|tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-11-...

General Information

Structure

Molecular Formula

C₁₄H₁₈N₄O₂S

Molecular Mass

306.38332

Exact Mass

306.11504684

Charge

InChI

InChI=1S/C14H18N4O2S/c1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h7H,4-6H2,1-3H3,(H2,15,16,17)

InChIKey

UIKFIRVJWZMAPD-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCc2c(C1)sc1c2c(N)ncn1)OC(C)(C)C

Isomeric Smiles

c12c(c3c(s1)CN(C(=O)OC(C)(C)C)CC3)c(ncn2)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0682197

LogD (pH = 7.4)

2.072568

Log P

2.0726237

Molar Refractivity

82.3657

Polarizability

31.135056

Polar Surface Area

81.34

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-11-carboxylate tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene-11-carboxylate

IUPAC name

Synonyms

tert-Butyl 3-amino-8-thia-4,6,11- triazatricyclo[7 .4.0.0^{2,7}]trideca-1(9),2(7),3,5- tetraene-11-catert-butyl 3-amino-8-thia-4,6,11- triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5- tetraene-11-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD16710285

PubChem SID

162056625

PubChem CID

44542312

Registration numbers

Properties

Physical Property

Melting Point