![CAS 17417-67-3 ETHYL 5-METHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]-PYRIMIDINE-6-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17417-67-3.gif)
CAS RN: 17417-67-3
ETHYL 5-METHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]-PYRIMIDINE-6-CARBOXYLATE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS17417-67-3
- Purity/Analytical Methods: >99.0%
17417-67-3 / ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Basic Information
CAS
17417-67-3
Multi CAS
No
Molecular Formula
C10H10N2O3S
Molecular Weight
238.270000
Exact Mass
238.041213
SMILES
CCOC(=O)C1=C(C2=C(S1)N=CNC2=O)C
InChI
InChI=1S/C10H10N2O3S/c1-3-15-10(14)7-5(2)6-8(13)11-4-12-9(6)16-7/h4H,3H2,1-2H3,(H,11,12,13)
InChIKey
ZPNFLBDMBNUQAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.93
TPSA
72.05
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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