[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H16N2O3S2 — CID 8938647

IUPAC[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16N2O3S2/c1-14(19-22-23-20(26-19)15-7-3-2-4-8-15)25-21(24)17(18-10-6-12-28-18)13-16-9-5-11-27-16/h2-14H,1H3/b17-13+/t14-/m1/s1
InChIKeyOHEOBJIXKXMEQD-INQVIGDZSA-N
MW408.50 g/mol
LogP5.70
Rot. Bonds6

About [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8938647) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8938647
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16N2O3S2/c1-14(19-22-23-20(26-19)15-7-3-2-4-8-15)25-21(24)17(18-10-6-12-28-18)13-16-9-5-11-27-16/h2-14H,1H3/b17-13+/t14-/m1/s1
InChIKeyOHEOBJIXKXMEQD-INQVIGDZSA-N
XLogP5.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 9061130
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819527
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 36989883
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835962
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,6-dichlorophenyl)acetate
CID 7604320
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819586
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(benzenesulfonamido)acetate
CID 31012168
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55449867
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630427
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8938647) is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is OHEOBJIXKXMEQD-INQVIGDZSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-14(19-22-23-20(26-19)15-7-3-2-4-8-15)25-21(24)17(18-10-6-12-28-18)13-16-9-5-11-27-16/h2-14H,1H3/b17-13+/t14-/m1/s1.
What are the key properties of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8938647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).