![CAS 1098102-93-2 Dodecyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1098102-93-2.png)
CAS RN: 1098102-93-2
Dodecyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LIND890836
1098102-93-2 / dodecyl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
Dodecyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate | 4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid dodecyl ester | dodecyl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
Basic Information
CAS
1098102-93-2
Multi CAS
No
Molecular Formula
C19H26Br2O2S2
Molecular Weight
510.400000
Exact Mass
509.972050
SMILES
CCCCCCCCCCCCOC(=O)C1=CC2=C(SC(=C2S1)Br)Br
InChI
InChI=1S/C19H26Br2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-23-19(22)15-13-14-16(24-15)18(21)25-17(14)20/h13H,2-12H2,1H3
InChIKey
JHOKPJYTDZFNDN-UHFFFAOYSA-N
Synonyms
Dodecyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate
4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid dodecyl ester
dodecyl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
MFCD16619393
C19H26Br2O2S2
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
8
Fraction Csp3
0.63
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
117.23
TPSA
26.3
LogP / Solubility
WLOGP
8.57
MLOGP
7.57
XLogP3
10.4
Consensus LogP
8.85
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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