5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole

C30H25N3O2S — CID 142071549

IUPAC5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(/C(=C\c2cccc(-c3cc(C4CC4)cc4cccnc34)c2)c2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C30H25N3O2S/c1-19-32-30(35-33-19)28(22-10-12-26(13-11-22)36(2)34)16-20-5-3-6-23(15-20)27-18-25(21-8-9-21)17-24-7-4-14-31-29(24)27/h3-7,10-18,21H,8-9H2,1-2H3/b28-16-
InChIKeyFOAMZIARTUCJCE-NTFVMDSBSA-N
MW491.62 g/mol
LogP6.80
Rot. Bonds6

About 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole

5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 142071549) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole
PubChem CID142071549
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC Name5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(/C(=C\c2cccc(-c3cc(C4CC4)cc4cccnc34)c2)c2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C30H25N3O2S/c1-19-32-30(35-33-19)28(22-10-12-26(13-11-22)36(2)34)16-20-5-3-6-23(15-20)27-18-25(21-8-9-21)17-24-7-4-14-31-29(24)27/h3-7,10-18,21H,8-9H2,1-2H3/b28-16-
InChIKeyFOAMZIARTUCJCE-NTFVMDSBSA-N
XLogP6.80
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole (CID 142071549) is 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(/C(=C\c2cccc(-c3cc(C4CC4)cc4cccnc34)c2)c2ccc(S(C)=O)cc2)n1.
What is the InChIKey of 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is FOAMZIARTUCJCE-NTFVMDSBSA-N. The full InChI is InChI=1S/C30H25N3O2S/c1-19-32-30(35-33-19)28(22-10-12-26(13-11-22)36(2)34)16-20-5-3-6-23(15-20)27-18-25(21-8-9-21)17-24-7-4-14-31-29(24)27/h3-7,10-18,21H,8-9H2,1-2H3/b28-16-.
What are the key properties of 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole?
5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 491.62 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-(6-cyclopropylquinolin-8-yl)phenyl]-1-(4-methylsulfinylphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 142071549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).