2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C17H17N3O2S — CID 2080094

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1C
InChIInChI=1S/C17H17N3O2S/c1-11-9-14(12(2)20(11)3)15(21)10-23-17-19-18-16(22-17)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKJOWYBQYUANXBB-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.67
Rot. Bonds5

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2080094) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2080094
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1C
InChIInChI=1S/C17H17N3O2S/c1-11-9-14(12(2)20(11)3)15(21)10-23-17-19-18-16(22-17)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKJOWYBQYUANXBB-UHFFFAOYSA-N
XLogP3.67
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2080094) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1C.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is KJOWYBQYUANXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-9-14(12(2)20(11)3)15(21)10-23-17-19-18-16(22-17)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 327.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2080094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).