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

C23H16FN3OS — CID 22425267

IUPAC3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4cccc(F)c4)no3)c2-n2cccc2)c1
InChIInChI=1S/C23H16FN3OS/c1-15-6-4-7-16(12-15)19-14-29-21(20(19)27-10-2-3-11-27)23-25-22(26-28-23)17-8-5-9-18(24)13-17/h2-14H,1H3
InChIKeySYCPGLYCAUABCS-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.37
Rot. Bonds4

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

3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 22425267) has the molecular formula C23H16FN3OS and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole
PubChem CID22425267
Molecular FormulaC23H16FN3OS
Molecular Weight401.47 g/mol
Exact Mass401.10
IUPAC Name3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4cccc(F)c4)no3)c2-n2cccc2)c1
InChIInChI=1S/C23H16FN3OS/c1-15-6-4-7-16(12-15)19-14-29-21(20(19)27-10-2-3-11-27)23-25-22(26-28-23)17-8-5-9-18(24)13-17/h2-14H,1H3
InChIKeySYCPGLYCAUABCS-UHFFFAOYSA-N
XLogP6.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole (CID 22425267) is 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole is Cc1cccc(-c2csc(-c3nc(-c4cccc(F)c4)no3)c2-n2cccc2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is SYCPGLYCAUABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3OS/c1-15-6-4-7-16(12-15)19-14-29-21(20(19)27-10-2-3-11-27)23-25-22(26-28-23)17-8-5-9-18(24)13-17/h2-14H,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole?
3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 401.47 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 22425267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).