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CAS 1086386-55-1 Methyl 9-Methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyriMidine-2-carboxylate molecular structure lightbox
CAS RN: 1086386-55-1

Methyl 9-Methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyriMidine-2-carboxylate

  • Product code: SSC-009905
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1086386-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1086386-55-1 / methyl 10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

methyl 9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate | MFCD11655640 | methyl 10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

Standard CAS: 1086386-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086386-55-1
Multi CAS
No
Molecular Formula
C13H10N2O3S
Molecular Weight
274.300000
Exact Mass
274.041213
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(S3)C(=O)OC
InChI
InChI=1S/C13H10N2O3S/c1-7-4-3-5-15-10(7)14-11-8(12(15)16)6-9(19-11)13(17)18-2/h3-6H,1-2H3
InChIKey
XRKJCKITLQSPEA-UHFFFAOYSA-N
Synonyms
methyl 9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate MFCD11655640 methyl 10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate METHYL 10-METHYL-2-OXO-6-THIA-1,8-DIAZATRICYCLO[7.4.0.0(3),?]TRIDECA-3(7),4,8,10,12-PENTAENE-5-CARBOXYLATE AKOS015958418

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
72.92
TPSA
60.67

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.97

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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