CAS RN: 112440-46-7
cis-1,2-Dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB1536
- Purity/Analytical Methods: >98.0%(N)
112440-46-7 / (Z)-2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile
trans-1,2-Dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene | RefChem:898698 | 691-461-2
Basic Information
CAS
112440-46-7
Multi CAS
Yes
Molecular Formula
C18H18N2S2
Molecular Weight
326.500000
Exact Mass
326.091141
SMILES
CC1=C(SC(=C1/C(=C(/C#N)\C2=C(SC(=C2C)C)C)/C#N)C)C
InChI
InChI=1S/C18H18N2S2/c1-9-11(3)21-13(5)17(9)15(7-19)16(8-20)18-10(2)12(4)22-14(18)6/h1-6H3/b16-15-
InChIKey
AYNDKKQQUZPETC-NXVVXOECSA-N
Synonyms
trans-1,2-Dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene
RefChem:898698
691-461-2
932-510-2
2,3-Bis(2,4,5-trimethylthiophen-3-yl)fumaronitrile
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
95.1
TPSA
47.58
LogP / Solubility
WLOGP
5.62
MLOGP
4.96
XLogP3
4.9
Consensus LogP
5.16
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
