![CAS 1008670-87-8 PHENYL[(THIEN-2-YLCARBONYL)AMINO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB6212269.gif)
CAS RN: 1008670-87-8
PHENYL[(THIEN-2-YLCARBONYL)AMINO]ACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250323 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1008670-87-8
- Purity/Analytical Methods: >99.0%
1008670-87-8 / 2-phenyl-2-(thiophene-2-carbonylamino)acetic acid
phenyl[(thien-2-ylcarbonyl)amino]acetic acid | 2-phenyl-2-(thiophen-2-ylformamido)acetic acid | 2-phenyl-2-(thiophene-2-carbonylamino)acetic Acid
Basic Information
CAS
1008670-87-8
Multi CAS
No
Molecular Formula
C13H11NO3S
Molecular Weight
261.300000
Exact Mass
261.045964
SMILES
C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC=CS2
InChI
InChI=1S/C13H11NO3S/c15-12(10-7-4-8-18-10)14-11(13(16)17)9-5-2-1-3-6-9/h1-8,11H,(H,14,15)(H,16,17)
InChIKey
JQDFNCZLEHZUNZ-UHFFFAOYSA-N
Synonyms
phenyl[(thien-2-ylcarbonyl)amino]acetic acid
2-phenyl-2-(thiophen-2-ylformamido)acetic acid
2-phenyl-2-(thiophene-2-carbonylamino)acetic Acid
MFCD04971917
2-phenyl-2-(2-thienylcarbonylamino)acetic acid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.6
TPSA
66.4
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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