![CAS 1247825-37-1 2-ThiophenecarboxaMide, 4-cyano-5-[(3,5-dichloro-4-pyridinyl)thio]-N-[4-(Methylsulfonyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1247825-37-1.gif)
CAS RN: 1247825-37-1
2-ThiophenecarboxaMide, 4-cyano-5-[(3,5-dichloro-4-pyridinyl)thio]-N-[4-(Methylsulfonyl)phenyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1247825-37-1
- Purity/Analytical Methods: >99.0%
1247825-37-1 / 4-cyano-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-methylsulfonylphenyl)thiophene-2-carboxamide
Basic Information
CAS
1247825-37-1
Multi CAS
No
Molecular Formula
C18H11Cl2N3O3S3
Molecular Weight
484.400000
Exact Mass
482.933960
SMILES
CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(S2)SC3=C(C=NC=C3Cl)Cl)C#N
InChI
InChI=1S/C18H11Cl2N3O3S3/c1-29(25,26)12-4-2-11(3-5-12)23-17(24)15-6-10(7-21)18(27-15)28-16-13(19)8-22-9-14(16)20/h2-6,8-9H,1H3,(H,23,24)
InChIKey
GUDJFFQZIISQJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.92
TPSA
99.92
LogP / Solubility
WLOGP
5.13
MLOGP
4.55
XLogP3
4.3
Consensus LogP
4.66
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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