[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate

C17H15N3O4S2 — CID 92703241

IUPAC[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3cccs3)c2)S1
InChIInChI=1S/C17H15N3O4S2/c1-10(21)18-17-19-20(11(2)22)15(26-17)12-5-3-6-13(9-12)24-16(23)14-7-4-8-25-14/h3-9,15H,1-2H3,(H,18,19,21)/t15-/m0/s1
InChIKeyLPJSDRXMFKHHHA-HNNXBMFYSA-N
MW389.46 g/mol
LogP2.97
Rot. Bonds3

About [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate

[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 92703241) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID92703241
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3cccs3)c2)S1
InChIInChI=1S/C17H15N3O4S2/c1-10(21)18-17-19-20(11(2)22)15(26-17)12-5-3-6-13(9-12)24-16(23)14-7-4-8-25-14/h3-9,15H,1-2H3,(H,18,19,21)/t15-/m0/s1
InChIKeyLPJSDRXMFKHHHA-HNNXBMFYSA-N
XLogP2.97
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
CID 92703245
N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
CID 92702959
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 139236040
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate (CID 92703241) is [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate is CC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3cccs3)c2)S1.
What is the InChIKey of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is LPJSDRXMFKHHHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-10(21)18-17-19-20(11(2)22)15(26-17)12-5-3-6-13(9-12)24-16(23)14-7-4-8-25-14/h3-9,15H,1-2H3,(H,18,19,21)/t15-/m0/s1.
What are the key properties of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate?
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 92703241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).