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CAS 1101856-88-5 5-tert-butyl 3-ethyl 2-amino-6,7-dihydrothieno[3,2-c]pyridine-3,5(4H)-dicarboxylate molecular structure lightbox
CAS RN: 1101856-88-5

5-tert-butyl 3-ethyl 2-amino-6,7-dihydrothieno[3,2-c]pyridine-3,5(4H)-dicarboxylate

  • Product code: SSC-011386
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1101856-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1101856-88-5 / 5-O-tert-butyl 3-O-ethyl 2-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-3,5-dicarboxylate

Ethyl 2-amino-5-Boc-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carboxylate | Ethyl 2-amino-5-Boc-6,7-dihydro-4H-thieno-[3,2-c]pyridine-3-carboxylate | MFCD23105852

Standard CAS: 1101856-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1101856-88-5
Multi CAS
No
Molecular Formula
C15H22N2O4S
Molecular Weight
326.400000
Exact Mass
326.130028
SMILES
CCOC(=O)C1=C(SC2=C1CN(CC2)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-8-17(14(19)21-15(2,3)4)7-6-10(9)22-12(11)16/h5-8,16H2,1-4H3
InChIKey
INAGTRLHTMQLSC-UHFFFAOYSA-N
Synonyms
Ethyl 2-amino-5-Boc-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carboxylate Ethyl 2-amino-5-Boc-6,7-dihydro-4H-thieno-[3,2-c]pyridine-3-carboxylate MFCD23105852 5-tert-Butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[3,2-c]pyridine-3,5-dicarboxylate 5-O-tert-butyl 3-O-ethyl 2-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-3,5-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.04
TPSA
81.86

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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