![CAS 1581731-15-8 2,3-Thiophenedicarboxylic acid, 4-[(phenoxycarbonyl)amino]-, 2,3-dimethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1581731-15-8.gif)
CAS RN: 1581731-15-8
2,3-Thiophenedicarboxylic acid, 4-[(phenoxycarbonyl)amino]-, 2,3-dimethyl ester
- Product code: SSC-066704
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1581731-15-8 / dimethyl 4-(phenoxycarbonylamino)thiophene-2,3-dicarboxylate
Basic Information
CAS
1581731-15-8
Multi CAS
No
Molecular Formula
C15H13NO6S
Molecular Weight
335.300000
Exact Mass
335.046358
SMILES
COC(=O)C1=C(SC=C1NC(=O)OC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C15H13NO6S/c1-20-13(17)11-10(8-23-12(11)14(18)21-2)16-15(19)22-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
InChIKey
YWLLCUNZGRHSBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
83.09
TPSA
90.93
LogP / Solubility
WLOGP
2.93
MLOGP
2.6
XLogP3
3.3
Consensus LogP
2.94
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
3-(3,3-difluorocyclobutyl)propanoic acid
- CAS RN: 1581734-87-3
- Product Code: starshine_CAS1581734-87-3
- Purity/Analytical method: >99.0%
-
(2R,6S)-4-(tert-butoxycarbonyl)-6-(hydroxyMethyl)Morpholine-2-carboxylic acid
- CAS RN: 1581750-77-7
- Product Code: starshine_CAS1581750-77-7
- Purity/Analytical method: >99.0%
-
(2R,6R)-4-(tert-butoxycarbonyl)-6-MethylMorpholine-2-carboxylic acid
- CAS RN: 1581752-93-3
- Product Code: SSC-066705
-
4-Isoquinolinecarboxaldehyde, 7-bromo-3-chloro-
- CAS RN: 1581764-48-8
- Product Code: starshine_CAS1581764-48-8
- Purity/Analytical method: >99.0%
-
Pyridine, 4,4′-[2-(4,5-di-4-pyridinyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis-
- CAS RN: 1581771-50-7
- Product Code: starshine_CAS1581771-50-7
- Purity/Analytical method: >99.0%
-
(R)-3-[(E)-[[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]imino]methyl]-[1,1’-binaphthalene]-2,2’-diol
- CAS RN: 1582249-48-6
- Product Code: SSC-066719
![CAS 1581771-50-7 Pyridine, 4,4′-[2-(4,5-di-4-pyridinyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1581771-50-7.gif)
![CAS 1582249-48-6 (R)-3-[(E)-[[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]imino]methyl]-[1,1’-binaphthalene]-2,2’-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1582249-48-6.gif)