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

C17H12ClN3OS2 — CID 1484969

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIInChI=1S/C17H12ClN3OS2/c18-13-5-3-12(4-6-13)11-24-17-20-19-16(22-17)15-14(7-10-23-15)21-8-1-2-9-21/h1-10H,11H2
InChIKeyBIWVOIIPQBQERK-UHFFFAOYSA-N
MW373.89 g/mol
LogP5.53
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 1484969) has the molecular formula C17H12ClN3OS2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID1484969
Molecular FormulaC17H12ClN3OS2
Molecular Weight373.89 g/mol
Exact Mass373.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIInChI=1S/C17H12ClN3OS2/c18-13-5-3-12(4-6-13)11-24-17-20-19-16(22-17)15-14(7-10-23-15)21-8-1-2-9-21/h1-10H,11H2
InChIKeyBIWVOIIPQBQERK-UHFFFAOYSA-N
XLogP5.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (CID 1484969) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is BIWVOIIPQBQERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS2/c18-13-5-3-12(4-6-13)11-24-17-20-19-16(22-17)15-14(7-10-23-15)21-8-1-2-9-21/h1-10H,11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 373.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 1484969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).