CAS RN: 193903-62-7
2,5-Di(4-formylphenyl)thiophene
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- Product code: starshine_CAS193903-62-7
- Purity/Analytical Methods: >99.0%
193903-62-7 / 4-[5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
Basic Information
CAS
193903-62-7
Multi CAS
No
Molecular Formula
C18H12O2S
Molecular Weight
292.400000
Exact Mass
292.055801
SMILES
C1=CC(=CC=C1C=O)C2=CC=C(S2)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C18H12O2S/c19-11-13-1-5-15(6-2-13)17-9-10-18(21-17)16-7-3-14(12-20)4-8-16/h1-12H
InChIKey
VORIIBWJNVKTPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
85.97
TPSA
34.14
LogP / Solubility
WLOGP
4.71
MLOGP
4.15
XLogP3
3.9
Consensus LogP
4.25
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
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
2.5
![CAS 193965-30-9 5-METHOXYBENZO[B]THIOPHENE-2-BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/193965-30-9.gif)