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

C12H14N2O3S2 — CID 96504797

IUPACmethyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)CSCc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H14N2O3S2/c1-8(12(15)16-2)6-18-7-10-13-14-11(17-10)9-4-3-5-19-9/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyWBSBUQFZQRNAGD-QMMMGPOBSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds6

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

methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate (PubChem CID 96504797) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
PubChem CID96504797
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Namemethyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)CSCc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H14N2O3S2/c1-8(12(15)16-2)6-18-7-10-13-14-11(17-10)9-4-3-5-19-9/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyWBSBUQFZQRNAGD-QMMMGPOBSA-N
XLogP2.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 64915706
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-2-amine
CID 66218968
2-amino-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 43385486
methyl 2-methyl-3-[methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]propanoate
CID 62011302
3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-1-ol
CID 66126795
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 55017257
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470
4-methoxy-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110322294
methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 79629245
3,5-dimethoxy-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 110322438
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methanol
CID 43558918

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate (CID 96504797) is methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate is COC(=O)[C@@H](C)CSCc1nnc(-c2cccs2)o1.
What is the InChIKey of methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate?
The InChIKey is WBSBUQFZQRNAGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-8(12(15)16-2)6-18-7-10-13-14-11(17-10)9-4-3-5-19-9/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate?
methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate has a molecular weight of 298.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 96504797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).