CAS RN: 194416-92-7
2-(5-Formylthiophen-2-yl)benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250705 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: LINF913852
194416-92-7 / 2-(5-formylthiophen-2-yl)benzonitrile
Basic Information
CAS
194416-92-7
Multi CAS
No
Molecular Formula
C12H7NOS
Molecular Weight
213.260000
Exact Mass
213.024835
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(S2)C=O
InChI
InChI=1S/C12H7NOS/c13-7-9-3-1-2-4-11(9)12-6-5-10(8-14)15-12/h1-6,8H
InChIKey
GNLNZCDPNVJBPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.86
TPSA
40.86
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.88
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2-(5-piperidin-4-yl-4H-1,2,4-triazol-3-yl)pyridine
- CAS RN: 868280-68-6
- Product Code: LINH927149
-
2-(5-Bromo-[1,1′-biphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 2244251-87-2
- Product Code: SSC-109569
-
2-(Azetidin-3-ylidene)acetonitrile hydrochloride
- CAS RN: 1314910-43-4
- Product Code: SSC-038524
-
Methyl 2-(azetidin-3-yl)acetate 2,2,2-trifluoroacetate
- CAS RN: 1313738-62-3
- Product Code: SSC-038188
-
2-(Chloromethyl)-6-methylpyrazine hydrochloride
- CAS RN: 1956319-38-2
- Product Code: LINC900420
![CAS 2244251-87-2 2-(5-Bromo-[1,1′-biphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2244251-87-2.png)
