CAS 856190-47-1|5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione|Sulfoaildenafil|sulfoaildenafil|Thioaildenafil|Thiom...

General Information

Structure

Molecular Formula

C₂₃H₃₂N₆O₃S₂

Molecular Mass

504.66858

Exact Mass

504.19773091

Charge

InChI

InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+

InChIKey

SCLUKEPFXXPARW-GASCZTMLSA-N

Canonic Smiles

CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C

Isomeric Smiles

CCCc1c2c(c(=S)nc([nH]2)c2cc(ccc2OCC)S(=O)(=O)N2C[C@H](N[C@H](C2)C)C)n(n1)C

Calculated Properties

JChem

Acid pKa

8.423087

H Acceptors

H Donor

LogD (pH = 5.5)

0.73511237

LogD (pH = 7.4)

2.2504532

Log P

2.3347619

Molar Refractivity

150.9743

Polarizability

53.67332

Polar Surface Area

100.85

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione

Synonyms

SulfoaildenafilThioaildenafilThiomethisosildenafilSulfoaildenafilThioaildenafil(3R,5S)-rel-1-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-piperazine

IUPAC Traditional name

sulfoaildenafil

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

PubChem SID

PubChem CID