methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate

C13H16N2O3S2 — CID 96550466

IUPACmethyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
SMILESCOC(=O)C[C@@H](C)S[C@H](C)c1nc(-c2cccs2)no1
InChIInChI=1S/C13H16N2O3S2/c1-8(7-11(16)17-3)20-9(2)13-14-12(15-18-13)10-5-4-6-19-10/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyHEAKVWDNEVQMPN-RKDXNWHRSA-N
MW312.42 g/mol
LogP3.54
Rot. Bonds6

About methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate

methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate (PubChem CID 96550466) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
PubChem CID96550466
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Namemethyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
SMILESCOC(=O)C[C@@H](C)S[C@H](C)c1nc(-c2cccs2)no1
InChIInChI=1S/C13H16N2O3S2/c1-8(7-11(16)17-3)20-9(2)13-14-12(15-18-13)10-5-4-6-19-10/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyHEAKVWDNEVQMPN-RKDXNWHRSA-N
XLogP3.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate with MolForge

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Related Compounds

5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33298119
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
2,2-dimethyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 138997359
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
CID 52574666
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 55017257
[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]methanol
CID 110888227
2-hydroxy-N-[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetamide
CID 111110044
5-[(1R)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95154621
5-[(1S)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94828409
2-amino-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119868196
N-(2-thiophen-2-ylethyl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 42954108

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate?
The IUPAC name of methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate (CID 96550466) is methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate.
What is the SMILES notation for methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate?
The canonical SMILES for methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate is COC(=O)C[C@@H](C)S[C@H](C)c1nc(-c2cccs2)no1.
What is the InChIKey of methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate?
The InChIKey is HEAKVWDNEVQMPN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-8(7-11(16)17-3)20-9(2)13-14-12(15-18-13)10-5-4-6-19-10/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate?
methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate has a molecular weight of 312.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate is sourced from PubChem (CID 96550466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).