[email protected]
CAS 116170-90-2 ETHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 116170-90-2

ETHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260115 1g In stock Inquiry
Batchno.20260107 250mg In stock Inquiry
Batchno.20251112 5g In stock Inquiry
  • Product code: SSC-016287
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: ＞97%
  • 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 116170-90-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

116170-90-2 / ethyl 3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate

3-Amino-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid ethyl ester | RefChem:497259 | 695-857-6

Standard CAS: 116170-90-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116170-90-2
Multi CAS
Yes
Molecular Formula
C9H10N2O2S2
Molecular Weight
242.300000
Exact Mass
242.018370
SMILES
CCOC(=O)C1=C(C(=C(S1)SC)C#N)N
InChI
InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
InChIKey
BMYKQPLSSCCDQS-UHFFFAOYSA-N
Synonyms
3-Amino-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid ethyl ester RefChem:497259 695-857-6 ethyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate MFCD00085050

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
61.18
TPSA
76.11

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.6
Consensus LogP
2.18
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us