2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole

C17H11Cl2N3OS2 — CID 1484973

IUPAC2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESClc1cc(Cl)cc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1
InChIInChI=1S/C17H11Cl2N3OS2/c18-12-7-11(8-13(19)9-12)10-25-17-21-20-16(23-17)15-14(3-6-24-15)22-4-1-2-5-22/h1-9H,10H2
InChIKeyUJDCWBUNZMHHLD-UHFFFAOYSA-N
MW408.34 g/mol
LogP6.19
Rot. Bonds5

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

2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 1484973) has the molecular formula C17H11Cl2N3OS2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID1484973
Molecular FormulaC17H11Cl2N3OS2
Molecular Weight408.34 g/mol
Exact Mass406.97
IUPAC Name2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESClc1cc(Cl)cc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1
InChIInChI=1S/C17H11Cl2N3OS2/c18-12-7-11(8-13(19)9-12)10-25-17-21-20-16(23-17)15-14(3-6-24-15)22-4-1-2-5-22/h1-9H,10H2
InChIKeyUJDCWBUNZMHHLD-UHFFFAOYSA-N
XLogP6.19
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (CID 1484973) is 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is Clc1cc(Cl)cc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is UJDCWBUNZMHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS2/c18-12-7-11(8-13(19)9-12)10-25-17-21-20-16(23-17)15-14(3-6-24-15)22-4-1-2-5-22/h1-9H,10H2.
What are the key properties of 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 408.34 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 1484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).