![CAS 1805838-30-5 Thieno[3,2-b]thiophene-3,6-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1805838-30-5.gif)
CAS RN: 1805838-30-5
Thieno[3,2-b]thiophene-3,6-dicarboxylic acid
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- Product code: starshine_CAS1805838-30-5
- Purity/Analytical Methods: >99.0%
1805838-30-5 / thieno[3,2-b]thiophene-3,6-dicarboxylic acid
Basic Information
CAS
1805838-30-5
Multi CAS
No
Molecular Formula
C8H4O4S2
Molecular Weight
228.200000
Exact Mass
227.955101
SMILES
C1=C(C2=C(S1)C(=CS2)C(=O)O)C(=O)O
InChI
InChI=1S/C8H4O4S2/c9-7(10)3-1-13-6-4(8(11)12)2-14-5(3)6/h1-2H,(H,9,10)(H,11,12)
InChIKey
JRXCYLIGJIZDPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.62
TPSA
74.6
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
1.8
Consensus LogP
2.08
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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