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CAS 1171150-66-5 Ethyl 2-[(chloroacetyl)amino]-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1171150-66-5

Ethyl 2-[(chloroacetyl)amino]-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride

  • Product code: SSC-016971
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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 1171150-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1171150-66-5 / ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride | ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno(2,3-c)pyridine-3-carboxylate hydrochloride | RefChem:593695

Standard CAS: 1171150-66-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171150-66-5
Multi CAS
No
Molecular Formula
C16H24Cl2N2O3S
Molecular Weight
395.300000
Exact Mass
394.088469
SMILES
CCOC(=O)C1=C(SC2=C1CC(NC2(C)C)(C)C)NC(=O)CCl.Cl
InChI
InChI=1S/C16H23ClN2O3S.ClH/c1-6-22-14(21)11-9-7-15(2,3)19-16(4,5)12(9)23-13(11)18-10(20)8-17;/h19H,6-8H2,1-5H3,(H,18,20);1H
InChIKey
PFRNFHCOCDCPSU-UHFFFAOYSA-N
Synonyms
ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno(2,3-c)pyridine-3-carboxylate hydrochloride RefChem:593695 981-634-3 ethyl 2-[(chloroacetyl)amino]-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
100.82
TPSA
67.43

LogP / Solubility

WLOGP
3.68
MLOGP
3.26
XLogP3
3.68
Consensus LogP
3.54
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52

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
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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