[email protected]
CAS 50272-96-3 1-METHYL-ETHENYL-7-OXO-3-(PHENYLMETHYL)-4-THIA-2,6-DIAZABICYCLO(3.2.0)HEPT-2- EN molecular structure lightbox
CAS RN: 50272-96-3

1-METHYL-ETHENYL-7-OXO-3-(PHENYLMETHYL)-4-THIA-2,6-DIAZABICYCLO(3.2.0)HEPT-2- EN

  • Product code: SSC-156716
GET A QUOTE
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
Request Bulk Quote

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 50272-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

50272-96-3 / (4-nitrophenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate

Standard CAS: 50272-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50272-96-3
Multi CAS
No
Molecular Formula
C23H21N3O5S
Molecular Weight
451.500000
Exact Mass
451.120192
InChI
InChI=1S/C23H21N3O5S/c1-14(2)20(23(28)31-13-16-8-10-17(11-9-16)26(29)30)25-21(27)19-22(25)32-18(24-19)12-15-6-4-3-5-7-15/h3-11,19-20,22H,1,12-13H2,2H3
InChIKey
VQOPKBVRTFJEKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
121.09
TPSA
102.11

LogP / Solubility

WLOGP
3.51
MLOGP
3.12
XLogP3
4.3
Consensus LogP
3.64
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us