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CAS 111902-57-9 2-[(2S)-6-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid molecular structure lightbox
CAS RN: 111902-57-9

2-[(2S)-6-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS111902-57-9
  • Purity/Analytical Methods: >99.0%
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111902-57-9 / 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

Temocapil | SCHEMBL10376961 | FIQOFIRCTOWDOW-UHFFFAOYSA-N

Standard CAS: 111902-57-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
111902-57-9
Multi CAS
Yes
Molecular Formula
C23H28N2O5S2
Molecular Weight
476.600000
Exact Mass
476.143964
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3
InChI
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1
InChIKey
FIQOFIRCTOWDOW-BJLQDIEVSA-N
Synonyms
Temocapil SCHEMBL10376961 FIQOFIRCTOWDOW-UHFFFAOYSA-N HMS5086B21 2-[(2S)-6-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

Physical Properties

Melting Point
decomposes at 187

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
125.84
TPSA
95.94

LogP / Solubility

WLOGP
2.97
MLOGP
2.65
XLogP3
1
Consensus LogP
2.21
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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