CAS 193537-14-3|6-tert-butyl 3-ethyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate|6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate|Ethyl 2-amino-4,5,6,7-t...

General Information

Structure

Molecular Formula

C₁₅H₂₂N₂O₄S

Molecular Mass

326.41118

Exact Mass

326.13002819

Charge

InChI

InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3

InChIKey

XSXVOVXVHBSSSN-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C

Isomeric Smiles

N1(CCc2c(C1)sc(c2C(=O)OCC)N)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

17.46951

H Acceptors

H Donor

LogD (pH = 5.5)

3.1149125

LogD (pH = 7.4)

3.1149125

Log P

3.1149125

Molar Refractivity

85.1348

Polarizability

32.385387

Polar Surface Area

81.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-tert-butyl 3-ethyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

IUPAC name

6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

Synonyms

Ethyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate, N-BOC protected 95%Ethyl 2-amino-6-tertbutoxycarbonyl-4,5,6,7-tetrahydrothieno[2.3-c]pyridine-3-carboxylate6-(tert-butyl) 3-ethyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties