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CAS 17537-76-7 5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one molecular structure lightbox
CAS RN: 17537-76-7

5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

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  • Product code: starshine_CAS17537-76-7
  • Purity/Analytical Methods: >99.0%
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17537-76-7 / 5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Standard CAS: 17537-76-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17537-76-7
Multi CAS
No
Molecular Formula
C13H10N2O2S
Molecular Weight
258.300000
Exact Mass
258.046299
SMILES
COC1=CC=C(C=C1)C2=CSC3=C2C(=O)NC=N3
InChI
InChI=1S/C13H10N2O2S/c1-17-9-4-2-8(3-5-9)10-6-18-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
InChIKey
VCWRNMKIIYUFIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.23
TPSA
54.98

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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