3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

C24H19N3O2S — CID 177401200

IUPAC3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2csc(-n3cccc3)c2-c2noc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H19N3O2S/c1-16-5-7-18(8-6-16)23-25-22(26-29-23)21-20(17-9-11-19(28-2)12-10-17)15-30-24(21)27-13-3-4-14-27/h3-15H,1-2H3
InChIKeyRDYVVYHLEZPHQB-UHFFFAOYSA-N
MW413.50 g/mol
LogP6.24
Rot. Bonds5

About 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 177401200) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID177401200
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2csc(-n3cccc3)c2-c2noc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H19N3O2S/c1-16-5-7-18(8-6-16)23-25-22(26-29-23)21-20(17-9-11-19(28-2)12-10-17)15-30-24(21)27-13-3-4-14-27/h3-15H,1-2H3
InChIKeyRDYVVYHLEZPHQB-UHFFFAOYSA-N
XLogP6.24
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-difluorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 3620161
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
5-(4-methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
3-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)-5-phenyl-1,2,4-oxadiazole
CID 177466079
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 62787593
5-(4-ethoxyphenyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916212
3-(2-ethoxy-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 3549923
3-methoxy-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 10352930
5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
3-(3-methylphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 134593682
3-(6-chloro-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 134612648
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 177401200) is 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(-c2csc(-n3cccc3)c2-c2noc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is RDYVVYHLEZPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-16-5-7-18(8-6-16)23-25-22(26-29-23)21-20(17-9-11-19(28-2)12-10-17)15-30-24(21)27-13-3-4-14-27/h3-15H,1-2H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-2-pyrrol-1-ylthiophen-3-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 177401200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).