CAS 129332-45-2|methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate|Methyl 3-amino-4-cyano-5-(methylsulphanyl)thiophene-2-carboxylate|3-Amino-4-cyano-2-(methoxycarbonyl)-5-(methylsulpha...

General Information

Structure

Molecular Formula

C₈H₈N₂O₂S₂

Molecular Mass

228.29132

Exact Mass

228.00271951

Charge

InChI

InChI=1S/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3

InChIKey

VBXBCNWDAJLZOC-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1sc(c(c1N)C#N)SC

Isomeric Smiles

s1c(c(c(c1SC)C#N)N)C(=O)OC

Calculated Properties

JChem

Acid pKa

18.907372

H Acceptors

H Donor

LogD (pH = 5.5)

2.3609874

LogD (pH = 7.4)

2.3609874

Log P

2.3609874

Molar Refractivity

57.314

Polarizability

21.381662

Polar Surface Area

76.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

Synonyms

Methyl 3-amino-4-cyano-5-(methylsulphanyl)thiophene-2-carboxylate3-Amino-4-cyano-2-(methoxycarbonyl)-5-(methylsulphanyl)thiopheneMethyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate3-Amino-4-cyano-5-(methylthio)thiophene-2-carboxylic acid methyl esterMethyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate3-氨基-4-氰基-5-甲硫基噻吩-2-甲酸甲酯

IUPAC name

methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number