methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate

C12H14N2O3S2 — CID 79629245

IUPACmethyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H14N2O3S2/c1-12(2,10(15)16-3)7-19-11-14-13-9(17-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3
InChIKeyWBWVCWVXXIFHGN-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.09
Rot. Bonds5

About methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate

methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate (PubChem CID 79629245) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
PubChem CID79629245
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Namemethyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H14N2O3S2/c1-12(2,10(15)16-3)7-19-11-14-13-9(17-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3
InChIKeyWBWVCWVXXIFHGN-UHFFFAOYSA-N
XLogP3.09
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981720
methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7599498
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 55017257
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 79888768
N-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582336
N-tert-butyl-2-[methyl-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582305
methyl 1-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 7981721
N-propan-2-yl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582333
N-benzhydryl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2083119
1-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38924044
N-(2-ethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981797

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate (CID 79629245) is methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(C)(C)CSc1nnc(-c2cccs2)o1.
What is the InChIKey of methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is WBWVCWVXXIFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-12(2,10(15)16-3)7-19-11-14-13-9(17-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 298.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 79629245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).