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CAS 727718-10-7 4-CHLORO-2-[[(4-CHLOROPHENYL)THIO]METHYL]-6,7-DIHYDRO-5H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE molecular structure lightbox
CAS RN: 727718-10-7

4-CHLORO-2-[[(4-CHLOROPHENYL)THIO]METHYL]-6,7-DIHYDRO-5H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE

  • Product code: SSC-182255
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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: 1g
  • 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 727718-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

727718-10-7 / 12-chloro-10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

Standard CAS: 727718-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
727718-10-7
Multi CAS
No
Molecular Formula
C16H12CL2N2S2
Molecular Weight
367.300000
Exact Mass
365.981896
InChI
InChI=1S/C16H12Cl2N2S2/c17-9-4-6-10(7-5-9)21-8-13-19-15(18)14-11-2-1-3-12(11)22-16(14)20-13/h4-7H,1-3,8H2
InChIKey
FYOFLNNAGNWVNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
95.46
TPSA
25.78

LogP / Solubility

WLOGP
5.78
MLOGP
5.11
XLogP3
5.9
Consensus LogP
5.6
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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