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CAS 120788-07-0 Sulopenem molecular structure lightbox
CAS RN: 120788-07-0

Sulopenem

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  • Product code: starshine_CAS120788-07-0
  • Purity/Analytical Methods: >99.0%
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120788-07-0 / (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CP 70429 | RefChem:579330 | (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-oxothiolan-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Standard CAS: 120788-07-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120788-07-0
Multi CAS
Yes
Molecular Formula
C12H15NO5S3
Molecular Weight
349.500000
Exact Mass
349.011236
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CC[S@@](=O)C3)C(=O)O)O
InChI
InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21-/m1/s1
InChIKey
FLSUCZWOEMTFAQ-PRBGKLEPSA-N
Synonyms
CP 70429 RefChem:579330 (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-oxothiolan-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(1R,3S)-tetrahydro-1-oxido-3-thienyl]thio]-,(5R,6S)- C12H15NO5S3

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.93
TPSA
94.91

LogP / Solubility

WLOGP
0.41
MLOGP
0.38
Consensus LogP
0.26
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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