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CAS 112889-02-8 (S)-Diethyl 2-(5-(methylamino)thiophene-2-carboxamido)pentanedioate molecular structure lightbox
CAS RN: 112889-02-8

(S)-Diethyl 2-(5-(methylamino)thiophene-2-carboxamido)pentanedioate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINS890840
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112889-02-8 / diethyl (2S)-2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate

(S)-Diethyl 2-(5-(methylamino)thiophene-2-carboxamido)pentanedioate | Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate | C15H22N2O5S

Standard CAS: 112889-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112889-02-8
Multi CAS
Yes
Molecular Formula
C15H22N2O5S
Molecular Weight
342.400000
Exact Mass
342.124943
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(S1)NC
InChI
InChI=1S/C15H22N2O5S/c1-4-21-13(18)9-6-10(15(20)22-5-2)17-14(19)11-7-8-12(16-3)23-11/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKey
OIUDYHGOODXYDK-JTQLQIEISA-N
Synonyms
(S)-Diethyl 2-(5-(methylamino)thiophene-2-carboxamido)pentanedioate Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate C15H22N2O5S N-[[5-(Methylamino)-2-thienyl]carbonyl]-L-glutamic acid diethyl ester diethyl (2S)-2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
87.62
TPSA
93.73

LogP / Solubility

WLOGP
1.79
MLOGP
1.6
XLogP3
2.4
Consensus LogP
1.93
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
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)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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