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CAS 2231673-05-3 methyl 6-tert-butylthieno[3,2-d]pyrimidine-4-carboxylate molecular structure lightbox
CAS RN: 2231673-05-3

methyl 6-tert-butylthieno[3,2-d]pyrimidine-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250105 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2231673-05-3
  • Purity/Analytical Methods: >99.0%
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2231673-05-3 / methyl 6-tert-butylthieno[3,2-d]pyrimidine-4-carboxylate

Standard CAS: 2231673-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2231673-05-3
Multi CAS
No
Molecular Formula
C12H14N2O2S
Molecular Weight
250.320000
Exact Mass
250.077599
SMILES
CC(C)(C)C1=CC2=C(S1)C(=NC=N2)C(=O)OC
InChI
InChI=1S/C12H14N2O2S/c1-12(2,3)8-5-7-10(17-8)9(11(15)16-4)14-6-13-7/h5-6H,1-4H3
InChIKey
ILOCUDOTHRNTJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
67.45
TPSA
52.08

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
3.2
Consensus LogP
2.81
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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