![CAS 1046864-84-9 Di-tert-butyl 3,6-bis(5-bromothiophen-2-yl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1046864-84-9.gif)
CAS RN: 1046864-84-9
Di-tert-butyl 3,6-bis(5-bromothiophen-2-yl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1046864-84-9
- Purity/Analytical Methods: >99.0%
1046864-84-9 / ditert-butyl 1,4-bis(5-bromothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
Di-tert-butyl 3,6-bis(5-bromothiophen-2-yl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate | C24H22Br2N2O6S2 | SCHEMBL12976619
Basic Information
CAS
1046864-84-9
Multi CAS
No
Molecular Formula
C24H22Br2N2O6S2
Molecular Weight
658.400000
Exact Mass
657.926550
SMILES
CC(C)(C)OC(=O)N1C(=C2C(=C(N(C2=O)C(=O)OC(C)(C)C)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C24H22Br2N2O6S2/c1-23(2,3)33-21(31)27-17(11-7-9-13(25)35-11)15-16(19(27)29)18(12-8-10-14(26)36-12)28(20(15)30)22(32)34-24(4,5)6/h7-10H,1-6H3
InChIKey
QOZQIPYHXMJDFH-UHFFFAOYSA-N
Synonyms
Di-tert-butyl 3,6-bis(5-bromothiophen-2-yl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate
C24H22Br2N2O6S2
SCHEMBL12976619
DTXSID101108696
F75132
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
144.04
TPSA
93.22
LogP / Solubility
WLOGP
7.01
MLOGP
6.23
XLogP3
6
Consensus LogP
6.41
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-10.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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