![CAS 731006-86-3 Benzoic acid, 4-[3-[2-[[4-(acetylamino)phenyl]thio]acetyl]-2,5-dimethyl-1H-pyrrol-1-yl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/731006-86-3.gif)
CAS RN: 731006-86-3
Benzoic acid, 4-[3-[2-[[4-(acetylamino)phenyl]thio]acetyl]-2,5-dimethyl-1H-pyrrol-1-yl]-, methyl ester
- Product code: SSC-182569
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
731006-86-3 / methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
Basic Information
CAS
731006-86-3
Multi CAS
No
Molecular Formula
C24H24N2O4S
Molecular Weight
436.500000
Exact Mass
436.145678
InChI
InChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)
InChIKey
BCNKQXDDMIBITO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
122.38
TPSA
77.4
LogP / Solubility
WLOGP
4.81
MLOGP
4.26
XLogP3
4.1
Consensus LogP
4.39
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
Carbamic acid, (5-fluoro-2-thiazolyl)-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 731018-54-5
- Product Code: SSC-182578
-
2-Mercapto-1H-benzoimidazole-4-carboxylic acid
- CAS RN: 731742-58-8
- Product Code: SSC-182625
-
6′-Chloro-1’H-spiro[piperidine-4,2′-quinazolin]-4′(3’H)-one
- CAS RN: 731762-03-1
- Product Code: starshine_CAS731762-03-1
- Purity/Analytical method: >99.0%
-
[[(2-BROMO-4,6-DIFLUOROPHENYL)SULFONYL]AMINO]ACETIC ACID
- CAS RN: 731776-56-0
- Product Code: SSC-182629
![CAS 731762-03-1 6′-Chloro-1’H-spiro[piperidine-4,2′-quinazolin]-4′(3’H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/731762-03-1.gif)
![CAS 731776-56-0 [[(2-BROMO-4,6-DIFLUOROPHENYL)SULFONYL]AMINO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1758036.gif)