CAS RN: 1195771-65-3
2,5-Dioxopyrrolidin-1-yl 4-cyano-4-(((ethylthio)carbonothioyl)thio)pentanoate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1195771-65-3
- Purity/Analytical Methods: >99.0%
1195771-65-3 / (2,5-dioxopyrrolidin-1-yl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
2,5-Dioxopyrrolidin-1-yl 4-cyano-4-(((ethylthio)carbonothioyl)thio)pentanoate | MFCD26406207 | Pentanoic acid, 4-cyano-4-[[(ethylthio)thioxomethyl]thio]-, 2,5-dioxo-1-pyrrolidinyl ester
Basic Information
CAS
1195771-65-3
Multi CAS
No
Molecular Formula
C13H16N2O4S3
Molecular Weight
360.500000
Exact Mass
360.027221
SMILES
CCSC(=S)SC(C)(CCC(=O)ON1C(=O)CCC1=O)C#N
InChI
InChI=1S/C13H16N2O4S3/c1-3-21-12(20)22-13(2,8-14)7-6-11(18)19-15-9(16)4-5-10(15)17/h3-7H2,1-2H3
InChIKey
YNKNGAHVZJLFGL-UHFFFAOYSA-N
Synonyms
2,5-Dioxopyrrolidin-1-yl 4-cyano-4-(((ethylthio)carbonothioyl)thio)pentanoate
MFCD26406207
Pentanoic acid, 4-cyano-4-[[(ethylthio)thioxomethyl]thio]-, 2,5-dioxo-1-pyrrolidinyl ester
C13H16N2O4S3
(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
88.75
TPSA
87.47
LogP / Solubility
WLOGP
2.43
MLOGP
2.16
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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