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CAS 796067-53-3 (2-AMINO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-3-YL)(3-METHYLPHENYL)METHANONE molecular structure lightbox
CAS RN: 796067-53-3

(2-AMINO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-3-YL)(3-METHYLPHENYL)METHANONE

  • Product code: SSC-188726
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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 796067-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

796067-53-3 / (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone

Standard CAS: 796067-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796067-53-3
Multi CAS
No
Molecular Formula
C16H17NOS
Molecular Weight
271.400000
Exact Mass
271.103085
InChI
InChI=1S/C16H17NOS/c1-10-5-4-6-11(9-10)15(18)14-12-7-2-3-8-13(12)19-16(14)17/h4-6,9H,2-3,7-8,17H2,1H3
InChIKey
ZPRLDCBLJUFUMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.98
TPSA
43.09

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
4.7
Consensus LogP
3.92
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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