![CAS 314042-01-8 CID-1067700,2-(3-benzoylthioureido)-5,5-diMethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/314042-01-8.gif)
CAS RN: 314042-01-8
CID-1067700,2-(3-benzoylthioureido)-5,5-diMethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS314042-01-8
- Purity/Analytical Methods: >99.0%
314042-01-8 / 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
Basic Information
CAS
314042-01-8
Multi CAS
No
Molecular Formula
C18H18N2O4S2
Molecular Weight
390.500000
Exact Mass
390.070799
InChI
InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKey
ATSWBWHRHAQVFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
103.98
TPSA
87.66
LogP / Solubility
WLOGP
3.42
MLOGP
3.04
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
bis-2-(5-PhenylacetMido-1,2,4-Thiadiazol-2-yl)Ethyl Sulfide
- CAS RN: 314045-39-1
- Product Code: SSC-136773
-
-
HIOC
- CAS RN: 314054-36-9
- Product Code: starshine_CAS314054-36-9
- Purity/Analytical method: >99.0%
-
-
5-HYDROXY-L-TRYPTOPHAN
- CAS RN: 314062-44-7
- Product Code: starshine_CAS314062-44-7
- Purity/Analytical method: >99.0%
-
PIPERAZINE-2,2,3,3,5,5,6,6-D8 DIHYDROCHLORIDE
- CAS RN: 314062-45-8
- Product Code: SSC-136778
