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

C11H12N2O3S2 — CID 55017257

IUPACmethyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nnc(-c2cccs2)o1
InChIInChI=1S/C11H12N2O3S2/c1-7(6-9(14)15-2)18-11-13-12-10(16-11)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3
InChIKeyHRSORCLSHYXZQI-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.84
Rot. Bonds5

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

methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (PubChem CID 55017257) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
PubChem CID55017257
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Namemethyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nnc(-c2cccs2)o1
InChIInChI=1S/C11H12N2O3S2/c1-7(6-9(14)15-2)18-11-13-12-10(16-11)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3
InChIKeyHRSORCLSHYXZQI-UHFFFAOYSA-N
XLogP2.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanehydrazide
CID 63591351
N-(cyclohexylmethyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 4783542
(2R)-N-(2-methoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7981748
methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 79629245
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanehydrazide
CID 83048615
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 79888768
(2S)-N-(2-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592979
N-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanamide
CID 18122417
(2R)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7981765
methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
CID 96504797
2-[[(2R)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8557167
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (CID 55017257) is methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nnc(-c2cccs2)o1.
What is the InChIKey of methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The InChIKey is HRSORCLSHYXZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-7(6-9(14)15-2)18-11-13-12-10(16-11)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate has a molecular weight of 284.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 55017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).